(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide

C27H36N6O4 — CID 90149160

IUPAC(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(N)=O)NC(=O)CCN2CCOCC2)[nH]1
InChIInChI=1S/C27H36N6O4/c1-36-27-20(17-19-7-5-6-8-21(19)32-27)23-18-29-26(31-23)22(9-3-2-4-10-24(28)34)30-25(35)11-12-33-13-15-37-16-14-33/h5-8,17-18,22H,2-4,9-16H2,1H3,(H2,28,34)(H,29,31)(H,30,35)/t22-/m0/s1
InChIKeyHBKRZOKLIZCKQX-QFIPXVFZSA-N
MW508.62 g/mol
LogP2.95
Rot. Bonds13

About (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide

(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide (PubChem CID 90149160) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide.

Molecular Properties

Compound Name(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide
PubChem CID90149160
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide
SMILESCOc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(N)=O)NC(=O)CCN2CCOCC2)[nH]1
InChIInChI=1S/C27H36N6O4/c1-36-27-20(17-19-7-5-6-8-21(19)32-27)23-18-29-26(31-23)22(9-3-2-4-10-24(28)34)30-25(35)11-12-33-13-15-37-16-14-33/h5-8,17-18,22H,2-4,9-16H2,1H3,(H2,28,34)(H,29,31)(H,30,35)/t22-/m0/s1
InChIKeyHBKRZOKLIZCKQX-QFIPXVFZSA-N
XLogP2.95
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-(3-morpholin-4-ylpropanoylamino)heptanamide
CID 118453343
(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
CID 90149274
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
CID 162506701
(7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
CID 130373668
7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
CID 118453165
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]butyl]-1-methylazetidine-3-carboxamide
CID 164625443
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1-methylazetidine-3-carboxamide
CID 164787864
N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 154649113
N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506708
(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 90149342
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
CID 90036414
(2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162654936

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide?
The IUPAC name of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide (CID 90149160) is (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide.
What is the SMILES notation for (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide?
The canonical SMILES for (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide is COc1nc2ccccc2cc1-c1cnc([C@H](CCCCCC(N)=O)NC(=O)CCN2CCOCC2)[nH]1.
What is the InChIKey of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide?
The InChIKey is HBKRZOKLIZCKQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-36-27-20(17-19-7-5-6-8-21(19)32-27)23-18-29-26(31-23)22(9-3-2-4-10-24(28)34)30-25(35)11-12-33-13-15-37-16-14-33/h5-8,17-18,22H,2-4,9-16H2,1H3,(H2,28,34)(H,29,31)(H,30,35)/t22-/m0/s1.
What are the key properties of (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide?
(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide has a molecular weight of 508.62 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide is sourced from PubChem (CID 90149160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).