N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C29H38N6O3 — CID 74221661

IUPACN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C29H38N6O3/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2/h6-9,18-19,23H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)(H,34,37)/t23-/m0/s1
InChIKeyUQFKUMKUHZJVPQ-QHCPKHFHSA-N
MW518.66 g/mol
LogP3.97
Rot. Bonds11

About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 74221661) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
PubChem CID74221661
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC NameN-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C29H38N6O3/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2/h6-9,18-19,23H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)(H,34,37)/t23-/m0/s1
InChIKeyUQFKUMKUHZJVPQ-QHCPKHFHSA-N
XLogP3.97
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 74221661) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is UQFKUMKUHZJVPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-30-25(36)11-5-3-4-10-23(34-28(37)29-12-15-35(16-13-29)17-14-29)26-31-19-24(32-26)21-18-20-8-6-7-9-22(20)33-27(21)38-2/h6-9,18-19,23H,3-5,10-17H2,1-2H3,(H,30,36)(H,31,32)(H,34,37)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 74221661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).