(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C33H40N6O3 — CID 162506689

IUPAC(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1
InChIInChI=1S/C33H40N6O3/c1-3-24(40)7-5-4-6-8-27(38-31(41)25-20-33(25)13-16-39(2)17-14-33)30-35-21-29(37-30)23-9-11-26-22(19-23)10-12-28(36-26)32-34-15-18-42-32/h9-12,15,18-19,21,25,27H,3-8,13-14,16-17,20H2,1-2H3,(H,35,37)(H,38,41)/t25-,27+/m1/s1
InChIKeyDEPGTCNZKXMKRK-VPUSJEBWSA-N
MW568.72 g/mol
LogP6.10
Rot. Bonds12

About (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506689) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506689
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC Name(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1
InChIInChI=1S/C33H40N6O3/c1-3-24(40)7-5-4-6-8-27(38-31(41)25-20-33(25)13-16-39(2)17-14-33)30-35-21-29(37-30)23-9-11-26-22(19-23)10-12-28(36-26)32-34-15-18-42-32/h9-12,15,18-19,21,25,27H,3-8,13-14,16-17,20H2,1-2H3,(H,35,37)(H,38,41)/t25-,27+/m1/s1
InChIKeyDEPGTCNZKXMKRK-VPUSJEBWSA-N
XLogP6.10
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506689) is (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DEPGTCNZKXMKRK-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-3-24(40)7-5-4-6-8-27(38-31(41)25-20-33(25)13-16-39(2)17-14-33)30-35-21-29(37-30)23-9-11-26-22(19-23)10-12-28(36-26)32-34-15-18-42-32/h9-12,15,18-19,21,25,27H,3-8,13-14,16-17,20H2,1-2H3,(H,35,37)(H,38,41)/t25-,27+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-1-[5-[2-(1,3-oxazol-2-yl)quinolin-6-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).