[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C23H34N4O — CID 124939393

IUPAC[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)n[nH]1
InChIInChI=1S/C23H34N4O/c1-15(2)10-19-13-20(25-24-19)23(28)27-9-5-6-16-11-17-12-18(22(16)27)14-26-8-4-3-7-21(17)26/h11,13,15,17-18,21-22H,3-10,12,14H2,1-2H3,(H,24,25)/t17-,18+,21+,22-/m0/s1
InChIKeyWDALTMWEEOLIFO-KKXYHZGYSA-N
MW382.55 g/mol
LogP3.64
Rot. Bonds3

About [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 124939393) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID124939393
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)n[nH]1
InChIInChI=1S/C23H34N4O/c1-15(2)10-19-13-20(25-24-19)23(28)27-9-5-6-16-11-17-12-18(22(16)27)14-26-8-4-3-7-21(17)26/h11,13,15,17-18,21-22H,3-10,12,14H2,1-2H3,(H,24,25)/t17-,18+,21+,22-/m0/s1
InChIKeyWDALTMWEEOLIFO-KKXYHZGYSA-N
XLogP3.64
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124875804
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
[(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
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
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
[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
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874
[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone
CID 110206536
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 124939393) is [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]32)n[nH]1.
What is the InChIKey of [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is WDALTMWEEOLIFO-KKXYHZGYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-15(2)10-19-13-20(25-24-19)23(28)27-9-5-6-16-11-17-12-18(22(16)27)14-26-8-4-3-7-21(17)26/h11,13,15,17-18,21-22H,3-10,12,14H2,1-2H3,(H,24,25)/t17-,18+,21+,22-/m0/s1.
What are the key properties of [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 382.55 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 124939393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).