(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

C31H36N4O4 — CID 146394604

IUPAC(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
SMILESCOc1cnc(N2c3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(C)cc4)c4cc(C)n(c34)C[C@@H]2C)nc1
InChIInChI=1S/C31H36N4O4/c1-17-9-11-21(12-10-17)25-23-13-18(2)34-16-19(3)35(30-32-14-22(38-8)15-33-30)26(27(23)34)20(4)24(25)28(29(36)37)39-31(5,6)7/h9-15,19,28H,16H2,1-8H3,(H,36,37)/t19-,28-/m0/s1
InChIKeyDCJYPTYIXLAKNF-VKGTZQKMSA-N
MW528.65 g/mol
LogP6.51
Rot. Bonds6

About (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

(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 (PubChem CID 146394604) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146394604
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name(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
SMILESCOc1cnc(N2c3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(C)cc4)c4cc(C)n(c34)C[C@@H]2C)nc1
InChIInChI=1S/C31H36N4O4/c1-17-9-11-21(12-10-17)25-23-13-18(2)34-16-19(3)35(30-32-14-22(38-8)15-33-30)26(27(23)34)20(4)24(25)28(29(36)37)39-31(5,6)7/h9-15,19,28H,16H2,1-8H3,(H,36,37)/t19-,28-/m0/s1
InChIKeyDCJYPTYIXLAKNF-VKGTZQKMSA-N
XLogP6.51
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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
(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-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 159919765
(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
(2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-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;(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-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 159919764
(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
(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-pentoxyacetic acid
CID 134407657
(2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-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 134407643
methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-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]acetate
CID 134407194
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cnc(N2c3c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc(C)cc4)c4cc(C)n(c34)C[C@@H]2C)nc1.
What is the InChIKey of (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?
The InChIKey is DCJYPTYIXLAKNF-VKGTZQKMSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-17-9-11-21(12-10-17)25-23-13-18(2)34-16-19(3)35(30-32-14-22(38-8)15-33-30)26(27(23)34)20(4)24(25)28(29(36)37)39-31(5,6)7/h9-15,19,28H,16H2,1-8H3,(H,36,37)/t19-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.65 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146394604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).