N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde

C64H99ClF3N13O7 — CID 176946578

About N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde

N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde (PubChem CID 176946578) has the molecular formula C64H99ClF3N13O7 and a molecular weight of 1255.03 g/mol. Its IUPAC name is N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde.

Molecular Properties

• Compound Name: N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde
• PubChem CID: 176946578
• Molecular Formula: C64H99ClF3N13O7
• Molecular Weight: 1255.03 g/mol
• Exact Mass: 1253.74
• IUPAC Name: N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde
• SMILES: C=O.CC.CC(C)/N=C/N=C(\Cl)NNC1CC2(C1)CN(CC(C(=O)NC(C)C(=O)N1CCCCN1)C1CCCC1)C2.COC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C35H46F3N5O4.C26H45ClN8O2.C2H6.CH2O/c1-24(45-4)32-29(18-27(20-39-32)41-11-9-40(10-12-41)25-5-6-25)33-30(19-34(2,3)22-47-23-44)28-17-26(42-13-15-46-16-14-42)7-8-31(28)43(33)21-35(36,37)38;1-18(2)28-17-29-25(27)33-32-21-12-26(13-21)15-34(16-26)14-22(20-8-4-5-9-20)23(36)31-19(3)24(37)35-11-7-6-10-30-35;2*1-2/h7-8,17-18,20,23-25H,5-6,9-16,19,21-22H2,1-4H3;17-22,30,32H,4-16H2,1-3H3,(H,31,36)(H,28,29,33);1-2H3;1H2
• InChIKey: OSWJEKGUYQGYNA-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 202.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.03
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde?

The IUPAC name of N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde (CID 176946578) is N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde.

What is the SMILES notation for N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde?

The canonical SMILES for N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde is C=O.CC.CC(C)/N=C/N=C(\Cl)NNC1CC2(C1)CN(CC(C(=O)NC(C)C(=O)N1CCCCN1)C1CCCC1)C2.COC(C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc2n1CC(F)(F)F.

What is the InChIKey of N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde?

The InChIKey is OSWJEKGUYQGYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N5O4.C26H45ClN8O2.C2H6.CH2O/c1-24(45-4)32-29(18-27(20-39-32)41-11-9-40(10-12-41)25-5-6-25)33-30(19-34(2,3)22-47-23-44)28-17-26(42-13-15-46-16-14-42)7-8-31(28)43(33)21-35(36,37)38;1-18(2)28-17-29-25(27)33-32-21-12-26(13-21)15-34(16-26)14-22(20-8-4-5-9-20)23(36)31-19(3)24(37)35-11-7-6-10-30-35;2*1-2/h7-8,17-18,20,23-25H,5-6,9-16,19,21-22H2,1-4H3;17-22,30,32H,4-16H2,1-3H3,(H,31,36)(H,28,29,33);1-2H3;1H2.

What are the key properties of N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde?

N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde has a molecular weight of 1255.03 g/mol, XLogP of 8.69, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde is sourced from PubChem (CID 176946578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).