(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide

C32H36Cl2N2O2 — CID 67653333

IUPAC(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CN(C(=O)NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C32H36Cl2N2O2/c1-31-15-3-4-26(31)25-19-36(28-18-24(37)13-17-32(28,2)27(25)14-16-31)30(38)35-29(20-5-9-22(33)10-6-20)21-7-11-23(34)12-8-21/h5-12,18,25-27,29H,3-4,13-17,19H2,1-2H3,(H,35,38)/t25-,26-,27-,31-,32+/m0/s1
InChIKeyNGFCBLVBRPJIDQ-YOLJOIBXSA-N
MW551.56 g/mol
LogP8.19
Rot. Bonds3

About (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide

(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide (PubChem CID 67653333) has the molecular formula C32H36Cl2N2O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
PubChem CID67653333
Molecular FormulaC32H36Cl2N2O2
Molecular Weight551.56 g/mol
Exact Mass550.22
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CN(C(=O)NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C32H36Cl2N2O2/c1-31-15-3-4-26(31)25-19-36(28-18-24(37)13-17-32(28,2)27(25)14-16-31)30(38)35-29(20-5-9-22(33)10-6-20)21-7-11-23(34)12-8-21/h5-12,18,25-27,29H,3-4,13-17,19H2,1-2H3,(H,35,38)/t25-,26-,27-,31-,32+/m0/s1
InChIKeyNGFCBLVBRPJIDQ-YOLJOIBXSA-N
XLogP8.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide (CID 67653333) is (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CN(C(=O)NC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C3=CC(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
The InChIKey is NGFCBLVBRPJIDQ-YOLJOIBXSA-N. The full InChI is InChI=1S/C32H36Cl2N2O2/c1-31-15-3-4-26(31)25-19-36(28-18-24(37)13-17-32(28,2)27(25)14-16-31)30(38)35-29(20-5-9-22(33)10-6-20)21-7-11-23(34)12-8-21/h5-12,18,25-27,29H,3-4,13-17,19H2,1-2H3,(H,35,38)/t25-,26-,27-,31-,32+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide?
(3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide has a molecular weight of 551.56 g/mol, XLogP of 8.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-N-[bis(4-chlorophenyl)methyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxamide is sourced from PubChem (CID 67653333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).