3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one

C26H31N3O3 — CID 124939207

IUPAC3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
SMILESCOc1cccc2c(=O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)c[nH]c12
InChIInChI=1S/C26H31N3O3/c1-32-22-9-4-7-19-23(22)27-14-20(25(19)30)26(31)29-11-5-6-16-12-17-13-18(24(16)29)15-28-10-3-2-8-21(17)28/h4,7,9,12,14,17-18,21,24H,2-3,5-6,8,10-11,13,15H2,1H3,(H,27,30)/t17-,18+,21+,24-/m0/s1
InChIKeyKLBWCGJSKVOXMZ-WQNDALKBSA-N
MW433.55 g/mol
LogP3.57
Rot. Bonds2

About 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one

3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one (PubChem CID 124939207) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
PubChem CID124939207
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one
SMILESCOc1cccc2c(=O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)c[nH]c12
InChIInChI=1S/C26H31N3O3/c1-32-22-9-4-7-19-23(22)27-14-20(25(19)30)26(31)29-11-5-6-16-12-17-13-18(24(16)29)15-28-10-3-2-8-21(17)28/h4,7,9,12,14,17-18,21,24H,2-3,5-6,8,10-11,13,15H2,1H3,(H,27,30)/t17-,18+,21+,24-/m0/s1
InChIKeyKLBWCGJSKVOXMZ-WQNDALKBSA-N
XLogP3.57
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one with MolForge

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Related Compounds

3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,7-dimethoxy-1H-quinolin-4-one
CID 154808968
3-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-difluoro-1H-quinolin-4-one
CID 171157271
3-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6-fluoro-1H-quinolin-4-one
CID 124939093
7-chloro-3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl)-1H-quinolin-4-one
CID 163090576
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[1-(2-methoxyethyl)indol-4-yl]methanone
CID 110207022
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
(5S)-5-[2-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 171157879
(4-chloro-1H-indol-2-yl)-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 154808899
[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 154808873
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1H-indazol-3-yl)methanone
CID 171152581
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one?
The IUPAC name of 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one (CID 124939207) is 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one.
What is the SMILES notation for 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one?
The canonical SMILES for 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one is COc1cccc2c(=O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@H]43)c[nH]c12.
What is the InChIKey of 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one?
The InChIKey is KLBWCGJSKVOXMZ-WQNDALKBSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-32-22-9-4-7-19-23(22)27-14-20(25(19)30)26(31)29-11-5-6-16-12-17-13-18(24(16)29)15-28-10-3-2-8-21(17)28/h4,7,9,12,14,17-18,21,24H,2-3,5-6,8,10-11,13,15H2,1H3,(H,27,30)/t17-,18+,21+,24-/m0/s1.
What are the key properties of 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one?
3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one has a molecular weight of 433.55 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-8-methoxy-1H-quinolin-4-one is sourced from PubChem (CID 124939207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).