(4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine

C17H21N — CID 132607323

IUPAC(4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine
SMILESC[C@]12CC=C3c4ccccc4CC[C@@H]3N1CCC2
InChIInChI=1S/C17H21N/c1-17-10-4-12-18(17)16-8-7-13-5-2-3-6-14(13)15(16)9-11-17/h2-3,5-6,9,16H,4,7-8,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyFQHFJJDTSZRGCU-IRXDYDNUSA-N
MW239.36 g/mol
LogP3.64
Rot. Bonds

About (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine

(4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine (PubChem CID 132607323) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine.

Molecular Properties

Compound Name(4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine
PubChem CID132607323
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name(4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine
SMILESC[C@]12CC=C3c4ccccc4CC[C@@H]3N1CCC2
InChIInChI=1S/C17H21N/c1-17-10-4-12-18(17)16-8-7-13-5-2-3-6-14(13)15(16)9-11-17/h2-3,5-6,9,16H,4,7-8,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyFQHFJJDTSZRGCU-IRXDYDNUSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine?
The IUPAC name of (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine (CID 132607323) is (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine.
What is the SMILES notation for (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine?
The canonical SMILES for (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine is C[C@]12CC=C3c4ccccc4CC[C@@H]3N1CCC2.
What is the InChIKey of (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine?
The InChIKey is FQHFJJDTSZRGCU-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H21N/c1-17-10-4-12-18(17)16-8-7-13-5-2-3-6-14(13)15(16)9-11-17/h2-3,5-6,9,16H,4,7-8,10-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine?
(4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine has a molecular weight of 239.36 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12aS)-12a-methyl-2,3,4a,5,6,12-hexahydro-1H-naphtho[2,1-e]indolizine is sourced from PubChem (CID 132607323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).