[(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

C32H44Cl2N2O3 — CID 5387110

IUPAC[(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
SMILESC[C@]12CC[C@H](OC(=O)/C=C\c3cccc(N(CCCl)CCCl)c3)CC1CC[C@@H]1C2CC[C@]2(C)NC(=O)CCC12
InChIInChI=1S/C32H44Cl2N2O3/c1-31-14-12-25(39-30(38)11-6-22-4-3-5-24(20-22)36(18-16-33)19-17-34)21-23(31)7-8-26-27(31)13-15-32(2)28(26)9-10-29(37)35-32/h3-6,11,20,23,25-28H,7-10,12-19,21H2,1-2H3,(H,35,37)/b11-6-/t23?,25-,26+,27?,28?,31-,32-/m0/s1
InChIKeyMJJQETZDTOSLSA-YIXDZZBFSA-N
MW575.62 g/mol
LogP6.81
Rot. Bonds8

About [(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

[(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 (PubChem CID 5387110) has the molecular formula C32H44Cl2N2O3 and a molecular weight of 575.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID5387110
Molecular FormulaC32H44Cl2N2O3
Molecular Weight575.62 g/mol
Exact Mass574.27
IUPAC Name[(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
SMILESC[C@]12CC[C@H](OC(=O)/C=C\c3cccc(N(CCCl)CCCl)c3)CC1CC[C@@H]1C2CC[C@]2(C)NC(=O)CCC12
InChIInChI=1S/C32H44Cl2N2O3/c1-31-14-12-25(39-30(38)11-6-22-4-3-5-24(20-22)36(18-16-33)19-17-34)21-23(31)7-8-26-27(31)13-15-32(2)28(26)9-10-29(37)35-32/h3-6,11,20,23,25-28H,7-10,12-19,21H2,1-2H3,(H,35,37)/b11-6-/t23?,25-,26+,27?,28?,31-,32-/m0/s1
InChIKeyMJJQETZDTOSLSA-YIXDZZBFSA-N
XLogP6.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
[(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
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CID 21121312
(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
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 58805631
(4aS,4bR,6aS,8R,10aR,10bS,12aS)-10a,12a-dimethyl-8-pyrrolidin-1-yl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 12807583
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162888229
[(3R,5S,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] acetate;ethane-1,2-diol
CID 174554424
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](OC(=O)/C=C\c3cccc(N(CCCl)CCCl)c3)CC1CC[C@@H]1C2CC[C@]2(C)NC(=O)CCC12.
What is the InChIKey of [(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?
The InChIKey is MJJQETZDTOSLSA-YIXDZZBFSA-N. The full InChI is InChI=1S/C32H44Cl2N2O3/c1-31-14-12-25(39-30(38)11-6-22-4-3-5-24(20-22)36(18-16-33)19-17-34)21-23(31)7-8-26-27(31)13-15-32(2)28(26)9-10-29(37)35-32/h3-6,11,20,23,25-28H,7-10,12-19,21H2,1-2H3,(H,35,37)/b11-6-/t23?,25-,26+,27?,28?,31-,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 575.62 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 5387110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).