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

C25H31ClN2O — CID 46204318

IUPAC(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one
SMILESCCN1C[C@@H]2[C@H](CC[C@]3(C)C(c4cnccc4Cl)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C25H31ClN2O/c1-4-28-15-18-20-6-5-19(17-14-27-12-9-22(17)26)24(20,2)11-8-21(18)25(3)10-7-16(29)13-23(25)28/h5,9,12-14,18,20-21H,4,6-8,10-11,15H2,1-3H3/t18-,20-,21-,24+,25+/m0/s1
InChIKeyXFCYKWGMMBCESA-XPMKPVRUSA-N
MW410.99 g/mol
LogP5.76
Rot. Bonds2

About (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one (PubChem CID 46204318) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one
PubChem CID46204318
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one
SMILESCCN1C[C@@H]2[C@H](CC[C@]3(C)C(c4cnccc4Cl)=CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C25H31ClN2O/c1-4-28-15-18-20-6-5-19(17-14-27-12-9-22(17)26)24(20,2)11-8-21(18)25(3)10-7-16(29)13-23(25)28/h5,9,12-14,18,20-21H,4,6-8,10-11,15H2,1-3H3/t18-,20-,21-,24+,25+/m0/s1
InChIKeyXFCYKWGMMBCESA-XPMKPVRUSA-N
XLogP5.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one (CID 46204318) is (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one is CCN1C[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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one?
The InChIKey is XFCYKWGMMBCESA-XPMKPVRUSA-N. The full InChI is InChI=1S/C25H31ClN2O/c1-4-28-15-18-20-6-5-19(17-14-27-12-9-22(17)26)24(20,2)11-8-21(18)25(3)10-7-16(29)13-23(25)28/h5,9,12-14,18,20-21H,4,6-8,10-11,15H2,1-3H3/t18-,20-,21-,24+,25+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-5-ethyl-9a,11a-dimethyl-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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one has a molecular weight of 410.99 g/mol, XLogP of 5.76, 2 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-ethyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 46204318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).