[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate

C31H44Cl2N2O3 — CID 10393093

IUPAC[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate
SMILESC[C@@]12CC[C@H]3[C@@H]4CCC(=O)N[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](OC(=O)c1cccc(N(CCCl)CCCl)c1)C2
InChIInChI=1S/C31H44Cl2N2O3/c1-29-12-10-24-25(11-14-31(3)26(24)7-8-27(36)34-31)30(29,2)13-9-23(20-29)38-28(37)21-5-4-6-22(19-21)35(17-15-32)18-16-33/h4-6,19,23-26H,7-18,20H2,1-3H3,(H,34,36)/t23-,24-,25+,26+,29+,30-,31+/m1/s1
InChIKeyWIAVPIXTTRPKNW-OMZLHZRKSA-N
MW563.61 g/mol
LogP6.80
Rot. Bonds7

About [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate

[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate (PubChem CID 10393093) has the molecular formula C31H44Cl2N2O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate.

Molecular Properties

Compound Name[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate
PubChem CID10393093
Molecular FormulaC31H44Cl2N2O3
Molecular Weight563.61 g/mol
Exact Mass562.27
IUPAC Name[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate
SMILESC[C@@]12CC[C@H]3[C@@H]4CCC(=O)N[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](OC(=O)c1cccc(N(CCCl)CCCl)c1)C2
InChIInChI=1S/C31H44Cl2N2O3/c1-29-12-10-24-25(11-14-31(3)26(24)7-8-27(36)34-31)30(29,2)13-9-23(20-29)38-28(37)21-5-4-6-22(19-21)35(17-15-32)18-16-33/h4-6,19,23-26H,7-18,20H2,1-3H3,(H,34,36)/t23-,24-,25+,26+,29+,30-,31+/m1/s1
InChIKeyWIAVPIXTTRPKNW-OMZLHZRKSA-N
XLogP6.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate?
The IUPAC name of [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate (CID 10393093) is [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate.
What is the SMILES notation for [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate?
The canonical SMILES for [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate is C[C@@]12CC[C@H]3[C@@H]4CCC(=O)N[C@@]4(C)CC[C@@H]3[C@@]1(C)CC[C@@H](OC(=O)c1cccc(N(CCCl)CCCl)c1)C2.
What is the InChIKey of [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate?
The InChIKey is WIAVPIXTTRPKNW-OMZLHZRKSA-N. The full InChI is InChI=1S/C31H44Cl2N2O3/c1-29-12-10-24-25(11-14-31(3)26(24)7-8-27(36)34-31)30(29,2)13-9-23(20-29)38-28(37)21-5-4-6-22(19-21)35(17-15-32)18-16-33/h4-6,19,23-26H,7-18,20H2,1-3H3,(H,34,36)/t23-,24-,25+,26+,29+,30-,31+/m1/s1.
What are the key properties of [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate?
[(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate has a molecular weight of 563.61 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,6aS,8R,10aR,10bS,12aS)-6a,10a,12a-trimethyl-2-oxo-1,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate is sourced from PubChem (CID 10393093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).