(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one

C17H19NO2 — CID 849515

IUPAC(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
SMILESCOc1ccc2c(c1)CC[C@@H]1C2=CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C17H19NO2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)8-9-18-16(15)6-7-17(18)19/h3,5,8,10,15-16H,2,4,6-7,9H2,1H3/t15-,16+/m1/s1
InChIKeyQBJKBVVHEJELFC-CVEARBPZSA-N
MW269.34 g/mol
LogP2.65
Rot. Bonds1

About (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one

(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one (PubChem CID 849515) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one.

Molecular Properties

Compound Name(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
PubChem CID849515
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
SMILESCOc1ccc2c(c1)CC[C@@H]1C2=CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C17H19NO2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)8-9-18-16(15)6-7-17(18)19/h3,5,8,10,15-16H,2,4,6-7,9H2,1H3/t15-,16+/m1/s1
InChIKeyQBJKBVVHEJELFC-CVEARBPZSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one?
The IUPAC name of (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one (CID 849515) is (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one.
What is the SMILES notation for (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one?
The canonical SMILES for (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one is COc1ccc2c(c1)CC[C@@H]1C2=CCN2C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one?
The InChIKey is QBJKBVVHEJELFC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19NO2/c1-20-12-3-5-13-11(10-12)2-4-15-14(13)8-9-18-16(15)6-7-17(18)19/h3,5,8,10,15-16H,2,4,6-7,9H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one?
(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one has a molecular weight of 269.34 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one is sourced from PubChem (CID 849515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).