[(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] 4-[bis(2-chloroethyl)amino]benzoate

C31H44Cl2N2O3 — CID 10030770

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] 4-[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)c1ccc(N(CCCl)CCCl)cc1)C2
InChIInChI=1S/C31H44Cl2N2O3/c1-29-13-11-24-25(12-15-31(3)26(24)8-9-27(36)34-31)30(29,2)14-10-23(20-29)38-28(37)21-4-6-22(7-5-21)35(18-16-32)19-17-33/h4-7,23-26H,8-20H2,1-3H3,(H,34,36)/t23-,24-,25+,26+,29+,30-,31+/m1/s1
InChIKeyYPMHKEYLADRDFC-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] 4-[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] 4-[bis(2-chloroethyl)amino]benzoate (PubChem CID 10030770) 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] 4-[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] 4-[bis(2-chloroethyl)amino]benzoate
PubChem CID10030770
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] 4-[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)c1ccc(N(CCCl)CCCl)cc1)C2
InChIInChI=1S/C31H44Cl2N2O3/c1-29-13-11-24-25(12-15-31(3)26(24)8-9-27(36)34-31)30(29,2)14-10-23(20-29)38-28(37)21-4-6-22(7-5-21)35(18-16-32)19-17-33/h4-7,23-26H,8-20H2,1-3H3,(H,34,36)/t23-,24-,25+,26+,29+,30-,31+/m1/s1
InChIKeyYPMHKEYLADRDFC-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] 4-[bis(2-chloroethyl)amino]benzoate with MolForge

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Related Compounds

[(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
[(6aR,8S,10aS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 164735125
[(4bR,8S,10aS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] (Z)-3-[3-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
CID 5387110
[(4aS,4bR,10bS,12aS)-12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10415645
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
(12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl) (Z)-3-[2-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
CID 10007866
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 10721907
(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
CID 145221595
3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
CID 131876997
tris(2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
CID 122415009
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901

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] 4-[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] 4-[bis(2-chloroethyl)amino]benzoate (CID 10030770) 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] 4-[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] 4-[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] 4-[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)c1ccc(N(CCCl)CCCl)cc1)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] 4-[bis(2-chloroethyl)amino]benzoate?
The InChIKey is YPMHKEYLADRDFC-OMZLHZRKSA-N. The full InChI is InChI=1S/C31H44Cl2N2O3/c1-29-13-11-24-25(12-15-31(3)26(24)8-9-27(36)34-31)30(29,2)14-10-23(20-29)38-28(37)21-4-6-22(7-5-21)35(18-16-32)19-17-33/h4-7,23-26H,8-20H2,1-3H3,(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] 4-[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] 4-[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] 4-[bis(2-chloroethyl)amino]benzoate is sourced from PubChem (CID 10030770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).