N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide

C27H35N5O3 — CID 11628528

IUPACN-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIInChI=1S/C27H35N5O3/c1-4-19(33)10-6-5-7-13-22(31-27(34)18-16-32(2)17-18)26-28-15-24(30-26)23-14-25(35-3)20-11-8-9-12-21(20)29-23/h8-9,11-12,14-15,18,22H,4-7,10,13,16-17H2,1-3H3,(H,28,30)(H,31,34)/t22-/m0/s1
InChIKeyMPAWGBZPEYWJHS-QFIPXVFZSA-N
MW477.61 g/mol
LogP4.28
Rot. Bonds12

About N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide (PubChem CID 11628528) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
PubChem CID11628528
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1
InChIInChI=1S/C27H35N5O3/c1-4-19(33)10-6-5-7-13-22(31-27(34)18-16-32(2)17-18)26-28-15-24(30-26)23-14-25(35-3)20-11-8-9-12-21(20)29-23/h8-9,11-12,14-15,18,22H,4-7,10,13,16-17H2,1-3H3,(H,28,30)(H,31,34)/t22-/m0/s1
InChIKeyMPAWGBZPEYWJHS-QFIPXVFZSA-N
XLogP4.28
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
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-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide (CID 11628528) is N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc(OC)c3ccccc3n2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The InChIKey is MPAWGBZPEYWJHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-4-19(33)10-6-5-7-13-22(31-27(34)18-16-32(2)17-18)26-28-15-24(30-26)23-14-25(35-3)20-11-8-9-12-21(20)29-23/h8-9,11-12,14-15,18,22H,4-7,10,13,16-17H2,1-3H3,(H,28,30)(H,31,34)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 11628528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).