(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one

C24H30N2O2 — CID 46203343

IUPAC(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C24H30N2O2/c1-23-9-7-21-18(14-26-22-11-16(27)6-8-24(21,22)2)20(23)5-4-19(23)15-10-17(28-3)13-25-12-15/h4,10-13,18,20-21,26H,5-9,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1
InChIKeyPSIPECHPCCVOGM-KXYIPDGISA-N
MW378.52 g/mol
LogP4.38
Rot. Bonds2

About (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 46203343) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
PubChem CID46203343
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C24H30N2O2/c1-23-9-7-21-18(14-26-22-11-16(27)6-8-24(21,22)2)20(23)5-4-19(23)15-10-17(28-3)13-25-12-15/h4,10-13,18,20-21,26H,5-9,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1
InChIKeyPSIPECHPCCVOGM-KXYIPDGISA-N
XLogP4.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,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)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one (CID 46203343) is (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one is COc1cncc(C2=CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is PSIPECHPCCVOGM-KXYIPDGISA-N. The full InChI is InChI=1S/C24H30N2O2/c1-23-9-7-21-18(14-26-22-11-16(27)6-8-24(21,22)2)20(23)5-4-19(23)15-10-17(28-3)13-25-12-15/h4,10-13,18,20-21,26H,5-9,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 378.52 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 46203343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).