(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol

C30H40ClN3O2 — CID 158763409

IUPAC(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
SMILESC=C(O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](C)N2CCN(C)C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H40ClN3O2/c1-18-16-24-26(22-10-12-23(31)13-11-22)25(29(21(4)35)36-30(5,6)7)20(3)27-28(24)34(18)17-19(2)33(27)15-14-32(8)9/h10-13,16,19,29,35H,4,14-15,17H2,1-3,5-9H3/t19-,29-/m1/s1
InChIKeyNEVTVSRCVHZBBO-SONOPUAISA-N
MW510.12 g/mol
LogP7.28
Rot. Bonds7

About (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol

(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol (PubChem CID 158763409) has the molecular formula C30H40ClN3O2 and a molecular weight of 510.12 g/mol. Its IUPAC name is (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
PubChem CID158763409
Molecular FormulaC30H40ClN3O2
Molecular Weight510.12 g/mol
Exact Mass509.28
IUPAC Name(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
SMILESC=C(O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](C)N2CCN(C)C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H40ClN3O2/c1-18-16-24-26(22-10-12-23(31)13-11-22)25(29(21(4)35)36-30(5,6)7)20(3)27-28(24)34(18)17-19(2)33(27)15-14-32(8)9/h10-13,16,19,29,35H,4,14-15,17H2,1-3,5-9H3/t19-,29-/m1/s1
InChIKeyNEVTVSRCVHZBBO-SONOPUAISA-N
XLogP7.28
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.12
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol with MolForge

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Related Compounds

(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606652
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158763407
(2S)-2-[5-(4-chlorophenyl)-10,10,11,11-tetradeuterio-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 140876561
(2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606631
(2S)-2-[(10S)-9-(5-methoxypyrimidin-2-yl)-2,7,10-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146394604
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407306
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one
CID 159574018
methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(hydroxymethyl)-2,7-dimethyl-9-(2-trimethylsilylethylsulfonyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 140876567
methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158778355
(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407522
2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
CID 145197212
(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606675

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?
The IUPAC name of (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol (CID 158763409) is (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol.
What is the SMILES notation for (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?
The canonical SMILES for (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol is C=C(O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3C[C@@H](C)N2CCN(C)C)c1-c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?
The InChIKey is NEVTVSRCVHZBBO-SONOPUAISA-N. The full InChI is InChI=1S/C30H40ClN3O2/c1-18-16-24-26(22-10-12-23(31)13-11-22)25(29(21(4)35)36-30(5,6)7)20(3)27-28(24)34(18)17-19(2)33(27)15-14-32(8)9/h10-13,16,19,29,35H,4,14-15,17H2,1-3,5-9H3/t19-,29-/m1/s1.
What are the key properties of (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?
(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol has a molecular weight of 510.12 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol is sourced from PubChem (CID 158763409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).