(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one

C24H30N2O — CID 91145732

IUPAC(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
SMILESCc1ccncc1C1=CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H30N2O/c1-15-8-11-25-13-17(15)19-4-5-20-18-14-26-22-12-16(27)6-9-24(22,3)21(18)7-10-23(19,20)2/h4,8,11,13,18,20-21H,5-7,9-10,12,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1
InChIKeyQINQSNONYFGJAH-KXYIPDGISA-N
MW362.52 g/mol
LogP5.04
Rot. Bonds1

About (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 91145732) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
PubChem CID91145732
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
SMILESCc1ccncc1C1=CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H30N2O/c1-15-8-11-25-13-17(15)19-4-5-20-18-14-26-22-12-16(27)6-9-24(22,3)21(18)7-10-23(19,20)2/h4,8,11,13,18,20-21H,5-7,9-10,12,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1
InChIKeyQINQSNONYFGJAH-KXYIPDGISA-N
XLogP5.04
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one (CID 91145732) is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one is Cc1ccncc1C1=CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is QINQSNONYFGJAH-KXYIPDGISA-N. The full InChI is InChI=1S/C24H30N2O/c1-15-8-11-25-13-17(15)19-4-5-20-18-14-26-22-12-16(27)6-9-24(22,3)21(18)7-10-23(19,20)2/h4,8,11,13,18,20-21H,5-7,9-10,12,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 362.52 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 91145732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).