tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride

C120H130ClF8N13O13S — CID 160594894

About tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride

tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride (PubChem CID 160594894) has the molecular formula C120H130ClF8N13O13S and a molecular weight of 2181.94 g/mol. Its IUPAC name is tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride
• PubChem CID: 160594894
• Molecular Formula: C120H130ClF8N13O13S
• Molecular Weight: 2181.94 g/mol
• Exact Mass: 2179.92
• IUPAC Name: tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride
• SMILES: CC1(C)CC[C@@H](c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C1=O.CCC(C)(C)CC[C@H](N)c1cc(F)cc(F)c1.CCC(C)(C)CC[C@H](NCc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)c1cc(F)cc(F)c1.CCC(C)(C)CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(F)c1.CO.Cl.O=C=O.O=C=O.O=C=O.O=Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21
• InChI: InChI=1S/C33H34F2N4O.C32H28F2N4O2.C19H13N3O2.C18H29F2NOS.C14H21F2N.3CO2.CH4O.ClH/c1-4-32(2,3)8-7-28(22-12-25(34)15-26(35)13-22)37-18-20-10-21-11-23-16-33(17-24(23)14-29(21)38-19-20)27-6-5-9-36-30(27)39-31(33)40;1-31(2)6-5-27(20-10-23(33)13-24(34)11-20)38(30(31)40)17-18-8-19-9-21-14-32(15-22(21)12-26(19)36-16-18)25-4-3-7-35-28(25)37-29(32)39;23-10-11-4-12-5-13-7-19(8-14(13)6-16(12)21-9-11)15-2-1-3-20-17(15)22-18(19)24;1-7-18(5,6)9-8-16(21-23(22)17(2,3)4)13-10-14(19)12-15(20)11-13;1-4-14(2,3)6-5-13(17)10-7-11(15)9-12(16)8-10;3*2-1-3;1-2;/h5-6,9-15,19,28,37H,4,7-8,16-18H2,1-3H3,(H,36,39,40);3-4,7-13,16,27H,5-6,14-15,17H2,1-2H3,(H,35,37,39);1-6,9-10H,7-8H2,(H,20,22,24);10-12,16,21H,7-9H2,1-6H3;7-9,13H,4-6,17H2,1-3H3;;;;2H,1H3;1H/t28-,33-;27-,32-;19-;16-,23-;13-;;;;;/m00000...../s1
• InChIKey: QQTKGASCMNBFTH-DLYOVTRYSA-N
• XLogP: 22.90
• TPSA: 391.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.94
LogP ≤ 5	22.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

The IUPAC name of tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride (CID 160594894) is tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride.

What is the SMILES notation for tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

The canonical SMILES for tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride is CC1(C)CC[C@@H](c2cc(F)cc(F)c2)N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)C1=O.CCC(C)(C)CC[C@H](N)c1cc(F)cc(F)c1.CCC(C)(C)CC[C@H](NCc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)c1cc(F)cc(F)c1.CCC(C)(C)CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(F)c1.CO.Cl.O=C=O.O=C=O.O=C=O.O=Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21.

What is the InChIKey of tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

The InChIKey is QQTKGASCMNBFTH-DLYOVTRYSA-N. The full InChI is InChI=1S/C33H34F2N4O.C32H28F2N4O2.C19H13N3O2.C18H29F2NOS.C14H21F2N.3CO2.CH4O.ClH/c1-4-32(2,3)8-7-28(22-12-25(34)15-26(35)13-22)37-18-20-10-21-11-23-16-33(17-24(23)14-29(21)38-19-20)27-6-5-9-36-30(27)39-31(33)40;1-31(2)6-5-27(20-10-23(33)13-24(34)11-20)38(30(31)40)17-18-8-19-9-21-14-32(15-22(21)12-26(19)36-16-18)25-4-3-7-35-28(25)37-29(32)39;23-10-11-4-12-5-13-7-19(8-14(13)6-16(12)21-9-11)15-2-1-3-20-17(15)22-18(19)24;1-7-18(5,6)9-8-16(21-23(22)17(2,3)4)13-10-14(19)12-15(20)11-13;1-4-14(2,3)6-5-13(17)10-7-11(15)9-12(16)8-10;3*2-1-3;1-2;/h5-6,9-15,19,28,37H,4,7-8,16-18H2,1-3H3,(H,36,39,40);3-4,7-13,16,27H,5-6,14-15,17H2,1-2H3,(H,35,37,39);1-6,9-10H,7-8H2,(H,20,22,24);10-12,16,21H,7-9H2,1-6H3;7-9,13H,4-6,17H2,1-3H3;;;;2H,1H3;1H/t28-,33-;27-,32-;19-;16-,23-;13-;;;;;/m00000...../s1.

What are the key properties of tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride?

tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride has a molecular weight of 2181.94 g/mol, XLogP of 22.90, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexan-1-amine;(3S)-3'-[[[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;(S)-N-[(1S)-1-(3,5-difluorophenyl)-4,4-dimethylhexyl]-2-methylpropane-2-sulfinamide;(3S)-3'-[[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one;methanol;(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-3'-carbaldehyde;hydrochloride is sourced from PubChem (CID 160594894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).