1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone

C23H27N3O2 — CID 110140637

IUPAC1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1nccc2ccccc12
InChIInChI=1S/C23H27N3O2/c1-15(27)25-14-17-13-23(2)19(25)9-5-6-10-20(23)26(17)22(28)21-18-8-4-3-7-16(18)11-12-24-21/h3-4,7-8,11-12,17,19-20H,5-6,9-10,13-14H2,1-2H3/t17-,19+,20-,23+/m0/s1
InChIKeyJYPSCGCTCSUSHJ-JBYGMCGMSA-N
MW377.49 g/mol
LogP3.63
Rot. Bonds1

About 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone

1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (PubChem CID 110140637) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
PubChem CID110140637
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1nccc2ccccc12
InChIInChI=1S/C23H27N3O2/c1-15(27)25-14-17-13-23(2)19(25)9-5-6-10-20(23)26(17)22(28)21-18-8-4-3-7-16(18)11-12-24-21/h3-4,7-8,11-12,17,19-20H,5-6,9-10,13-14H2,1-2H3/t17-,19+,20-,23+/m0/s1
InChIKeyJYPSCGCTCSUSHJ-JBYGMCGMSA-N
XLogP3.63
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone (CID 110140637) is 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is CC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1nccc2ccccc12.
What is the InChIKey of 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
The InChIKey is JYPSCGCTCSUSHJ-JBYGMCGMSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15(27)25-14-17-13-23(2)19(25)9-5-6-10-20(23)26(17)22(28)21-18-8-4-3-7-16(18)11-12-24-21/h3-4,7-8,11-12,17,19-20H,5-6,9-10,13-14H2,1-2H3/t17-,19+,20-,23+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone?
1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-12-(isoquinoline-1-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone is sourced from PubChem (CID 110140637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).