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

C27H33N3O4 — CID 154808968

IUPAC3-[(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
SMILESCOc1cc2[nH]cc(C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2cc1OC
InChIInChI=1S/C27H33N3O4/c1-33-23-12-19-21(13-24(23)34-2)28-14-20(26(19)31)27(32)30-9-5-6-16-10-17-11-18(25(16)30)15-29-8-4-3-7-22(17)29/h10,12-14,17-18,22,25H,3-9,11,15H2,1-2H3,(H,28,31)/t17-,18+,22-,25-/m1/s1
InChIKeyOJSGVMBSSVKZEK-VCYDUHQGSA-N
MW463.58 g/mol
LogP3.58
Rot. Bonds3

About 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

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 (PubChem CID 154808968) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID154808968
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[(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
SMILESCOc1cc2[nH]cc(C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2cc1OC
InChIInChI=1S/C27H33N3O4/c1-33-23-12-19-21(13-24(23)34-2)28-14-20(26(19)31)27(32)30-9-5-6-16-10-17-11-18(25(16)30)15-29-8-4-3-7-22(17)29/h10,12-14,17-18,22,25H,3-9,11,15H2,1-2H3,(H,28,31)/t17-,18+,22-,25-/m1/s1
InChIKeyOJSGVMBSSVKZEK-VCYDUHQGSA-N
XLogP3.58
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[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
(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
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364175
6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
CID 99885352

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2[nH]cc(C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)c2cc1OC.
What is the InChIKey of 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?
The InChIKey is OJSGVMBSSVKZEK-VCYDUHQGSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-33-23-12-19-21(13-24(23)34-2)28-14-20(26(19)31)27(32)30-9-5-6-16-10-17-11-18(25(16)30)15-29-8-4-3-7-22(17)29/h10,12-14,17-18,22,25H,3-9,11,15H2,1-2H3,(H,28,31)/t17-,18+,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.58 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154808968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).