methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate

C30H36N2O3S — CID 146019986

IUPACmethyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3nc(NCc4ccccc4OC)sc3C12
InChIInChI=1S/C30H36N2O3S/c1-18(2)19-12-13-22-21(16-19)24-25(26-29(22,3)14-9-15-30(26,4)27(33)35-6)36-28(32-24)31-17-20-10-7-8-11-23(20)34-5/h7-8,10-13,16,18,26H,9,14-15,17H2,1-6H3,(H,31,32)/t26?,29-,30-/m1/s1
InChIKeyUTDGRNQMZGPRFW-FHSDPKPXSA-N
MW504.70 g/mol
LogP7.27
Rot. Bonds6

About methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate

methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate (PubChem CID 146019986) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate.

Molecular Properties

Compound Namemethyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
PubChem CID146019986
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC Namemethyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3nc(NCc4ccccc4OC)sc3C12
InChIInChI=1S/C30H36N2O3S/c1-18(2)19-12-13-22-21(16-19)24-25(26-29(22,3)14-9-15-30(26,4)27(33)35-6)36-28(32-24)31-17-20-10-7-8-11-23(20)34-5/h7-8,10-13,16,18,26H,9,14-15,17H2,1-6H3,(H,31,32)/t26?,29-,30-/m1/s1
InChIKeyUTDGRNQMZGPRFW-FHSDPKPXSA-N
XLogP7.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate with MolForge

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Related Compounds

methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
CID 171378247
methyl (7bS,11R)-2-[(E)-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate
CID 171378235
methyl (1R,4aS,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 22296388
methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate
CID 46945691
methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
CID 46945891
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 176549469
methyl 1-[(2-methoxy-5-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929798
methyl 8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581948
N-[(2-methoxyphenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142914
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336

Frequently Asked Questions

What is the IUPAC name of methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
The IUPAC name of methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate (CID 146019986) is methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate.
What is the SMILES notation for methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
The canonical SMILES for methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3nc(NCc4ccccc4OC)sc3C12.
What is the InChIKey of methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
The InChIKey is UTDGRNQMZGPRFW-FHSDPKPXSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-18(2)19-12-13-22-21(16-19)24-25(26-29(22,3)14-9-15-30(26,4)27(33)35-6)36-28(32-24)31-17-20-10-7-8-11-23(20)34-5/h7-8,10-13,16,18,26H,9,14-15,17H2,1-6H3,(H,31,32)/t26?,29-,30-/m1/s1.
What are the key properties of methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate?
methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate has a molecular weight of 504.70 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7bS,11R)-2-[(2-methoxyphenyl)methylamino]-7b,11-dimethyl-5-propan-2-yl-8,9,10,11a-tetrahydrophenanthro[9,10-d][1,3]thiazole-11-carboxylate is sourced from PubChem (CID 146019986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).