(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one

C24H29ClN2O — CID 46203341

IUPAC(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one
SMILESCN1C[C@@H]2[C@H](CC[C@]3(C)C(c4cnccc4Cl)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C24H29ClN2O/c1-23-10-7-20-17(14-27(3)22-12-15(28)6-9-24(20,22)2)19(23)5-4-18(23)16-13-26-11-8-21(16)25/h4,8,11-13,17,19-20H,5-7,9-10,14H2,1-3H3/t17-,19-,20-,23+,24+/m0/s1
InChIKeyJBNWQYUIFZJWNH-WEBNEGJXSA-N
MW396.96 g/mol
LogP5.37
Rot. Bonds1

About (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one (PubChem CID 46203341) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one
PubChem CID46203341
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one
SMILESCN1C[C@@H]2[C@H](CC[C@]3(C)C(c4cnccc4Cl)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C24H29ClN2O/c1-23-10-7-20-17(14-27(3)22-12-15(28)6-9-24(20,22)2)19(23)5-4-18(23)16-13-26-11-8-21(16)25/h4,8,11-13,17,19-20H,5-7,9-10,14H2,1-3H3/t17-,19-,20-,23+,24+/m0/s1
InChIKeyJBNWQYUIFZJWNH-WEBNEGJXSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[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-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one (CID 46203341) is (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one is CN1C[C@@H]2[C@H](CC[C@]3(C)C(c4cnccc4Cl)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one?
The InChIKey is JBNWQYUIFZJWNH-WEBNEGJXSA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-23-10-7-20-17(14-27(3)22-12-15(28)6-9-24(20,22)2)19(23)5-4-18(23)16-13-26-11-8-21(16)25/h4,8,11-13,17,19-20H,5-7,9-10,14H2,1-3H3/t17-,19-,20-,23+,24+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one has a molecular weight of 396.96 g/mol, XLogP of 5.37, 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)-1-(4-chloro-3-pyridinyl)-5,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 46203341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).