[(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

C32H40Cl2N2O3 — CID 10415645

IUPAC[(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
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)cc4CC[C@H]3[C@@H]1CCC(=O)N2
InChIInChI=1S/C32H40Cl2N2O3/c1-32-16-15-27-26-12-10-25(21-23(26)7-11-28(27)29(32)13-14-30(37)35-32)39-31(38)4-2-3-22-5-8-24(9-6-22)36(19-17-33)20-18-34/h5-6,8-10,12,21,27-29H,2-4,7,11,13-20H2,1H3,(H,35,37)/t27-,28-,29+,32+/m1/s1
InChIKeySCDFSXROLJJMRL-LEWVKQBFSA-N
MW571.59 g/mol
LogP6.62
Rot. Bonds10

About [(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

[(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 (PubChem CID 10415645) has the molecular formula C32H40Cl2N2O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10415645
Molecular FormulaC32H40Cl2N2O3
Molecular Weight571.59 g/mol
Exact Mass570.24
IUPAC Name[(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
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)cc4CC[C@H]3[C@@H]1CCC(=O)N2
InChIInChI=1S/C32H40Cl2N2O3/c1-32-16-15-27-26-12-10-25(21-23(26)7-11-28(27)29(32)13-14-30(37)35-32)39-31(38)4-2-3-22-5-8-24(9-6-22)36(19-17-33)20-18-34/h5-6,8-10,12,21,27-29H,2-4,7,11,13-20H2,1H3,(H,35,37)/t27-,28-,29+,32+/m1/s1
InChIKeySCDFSXROLJJMRL-LEWVKQBFSA-N
XLogP6.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 178072249
(4aS,4bR,10bS,12aS)-8-[2-(diethylamino)ethoxy]-12a-methyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one
CID 10045592
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,6,6-trifluorohexanoate
CID 171341990
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoyloxy]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 24837845
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 3279509
[(8R,9S,13S,14S,17S)-17-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]oxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 15231346
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(benzenesulfonyl)pentanoate
CID 164667806
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 70547764
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 162871617
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)cc4CC[C@H]3[C@@H]1CCC(=O)N2.
What is the InChIKey of [(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?
The InChIKey is SCDFSXROLJJMRL-LEWVKQBFSA-N. The full InChI is InChI=1S/C32H40Cl2N2O3/c1-32-16-15-27-26-12-10-25(21-23(26)7-11-28(27)29(32)13-14-30(37)35-32)39-31(38)4-2-3-22-5-8-24(9-6-22)36(19-17-33)20-18-34/h5-6,8-10,12,21,27-29H,2-4,7,11,13-20H2,1H3,(H,35,37)/t27-,28-,29+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 571.59 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10415645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).