(2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen

C121H173N29O15 — CID 158357307

About (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen

(2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen (PubChem CID 158357307) has the molecular formula C121H173N29O15 and a molecular weight of 2273.90 g/mol. Its IUPAC name is (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen
• PubChem CID: 158357307
• Molecular Formula: C121H173N29O15
• Molecular Weight: 2273.90 g/mol
• Exact Mass: 2272.37
• IUPAC Name: (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen
• SMILES: CCC(CCC(=O)CC(=O)CCCCCn1c(CCOC)nc2c(N)nc3ccccc3c21)C(N)=O.CC[C@@H](CCC(=O)CNCc1ccc(Cn2c(CCOC)nc3c(N)nc4ccccc4c32)cc1)C(N)=O.CC[C@@H](CCC(=O)NCCNCc1ccc(Cn2c(CCOC)nc3c(N)nc4ccccc4c32)cc1)C(N)=O.CC[C@@H](CCC(=O)NCCOC(=O)NCc1ccc(Cn2c(CCOC)nc3c(N)nc4ccccc4c32)cc1)C(N)=O.CN.CN.CN.CN.[H][H]
• InChI: InChI=1S/C31H39N7O5.C30H39N7O3.C29H36N6O3.C27H37N5O4.4CH5N.H2/c1-3-22(30(33)40)12-13-26(39)34-15-17-43-31(41)35-18-20-8-10-21(11-9-20)19-38-25(14-16-42-2)37-27-28(38)23-6-4-5-7-24(23)36-29(27)32;1-3-22(30(32)39)12-13-26(38)34-16-15-33-18-20-8-10-21(11-9-20)19-37-25(14-17-40-2)36-27-28(37)23-6-4-5-7-24(23)35-29(27)31;1-3-21(29(31)37)12-13-22(36)17-32-16-19-8-10-20(11-9-19)18-35-25(14-15-38-2)34-26-27(35)23-6-4-5-7-24(23)33-28(26)30;1-3-18(27(29)35)12-13-20(34)17-19(33)9-5-4-8-15-32-23(14-16-36-2)31-24-25(32)21-10-6-7-11-22(21)30-26(24)28;4*1-2;/h4-11,22H,3,12-19H2,1-2H3,(H2,32,36)(H2,33,40)(H,34,39)(H,35,41);4-11,22,33H,3,12-19H2,1-2H3,(H2,31,35)(H2,32,39)(H,34,38);4-11,21,32H,3,12-18H2,1-2H3,(H2,30,33)(H2,31,37);6-7,10-11,18H,3-5,8-9,12-17H2,1-2H3,(H2,28,30)(H2,29,35);4*2H2,1H3;1H/t2*22-;21-;;;;;;/m000....../s1
• InChIKey: GTAPVRZTHSMXHY-HEZXXHRFSA-N
• XLogP: 11.58
• TPSA: 712.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 60
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2273.90
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen?

The IUPAC name of (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen (CID 158357307) is (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen.

What is the SMILES notation for (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen?

The canonical SMILES for (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen is CCC(CCC(=O)CC(=O)CCCCCn1c(CCOC)nc2c(N)nc3ccccc3c21)C(N)=O.CC[C@@H](CCC(=O)CNCc1ccc(Cn2c(CCOC)nc3c(N)nc4ccccc4c32)cc1)C(N)=O.CC[C@@H](CCC(=O)NCCNCc1ccc(Cn2c(CCOC)nc3c(N)nc4ccccc4c32)cc1)C(N)=O.CC[C@@H](CCC(=O)NCCOC(=O)NCc1ccc(Cn2c(CCOC)nc3c(N)nc4ccccc4c32)cc1)C(N)=O.CN.CN.CN.CN.[H][H].

What is the InChIKey of (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen?

The InChIKey is GTAPVRZTHSMXHY-HEZXXHRFSA-N. The full InChI is InChI=1S/C31H39N7O5.C30H39N7O3.C29H36N6O3.C27H37N5O4.4CH5N.H2/c1-3-22(30(33)40)12-13-26(39)34-15-17-43-31(41)35-18-20-8-10-21(11-9-20)19-38-25(14-16-42-2)37-27-28(38)23-6-4-5-7-24(23)36-29(27)32;1-3-22(30(32)39)12-13-26(38)34-16-15-33-18-20-8-10-21(11-9-20)19-37-25(14-17-40-2)36-27-28(37)23-6-4-5-7-24(23)35-29(27)31;1-3-21(29(31)37)12-13-22(36)17-32-16-19-8-10-20(11-9-19)18-35-25(14-15-38-2)34-26-27(35)23-6-4-5-7-24(23)33-28(26)30;1-3-18(27(29)35)12-13-20(34)17-19(33)9-5-4-8-15-32-23(14-16-36-2)31-24-25(32)21-10-6-7-11-22(21)30-26(24)28;4*1-2;/h4-11,22H,3,12-19H2,1-2H3,(H2,32,36)(H2,33,40)(H,34,39)(H,35,41);4-11,22,33H,3,12-19H2,1-2H3,(H2,31,35)(H2,32,39)(H,34,38);4-11,21,32H,3,12-18H2,1-2H3,(H2,30,33)(H2,31,37);6-7,10-11,18H,3-5,8-9,12-17H2,1-2H3,(H2,28,30)(H2,29,35);4*2H2,1H3;1H/t2*22-;21-;;;;;;/m000....../s1.

What are the key properties of (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen?

(2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen has a molecular weight of 2273.90 g/mol, XLogP of 11.58, 60 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-12-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]-2-ethyl-5,7-dioxododecanamide;(2S)-N'-[2-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]ethyl]-2-ethylpentanediamide;(2S)-6-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methylamino]-2-ethyl-5-oxohexanamide;2-[[(4S)-4-carbamoylhexanoyl]amino]ethyl N-[[4-[[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate;methanamine;molecular hydrogen is sourced from PubChem (CID 158357307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).