(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

C30H33ClN4O4 — CID 134407657

IUPAC(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
SMILESCCCCCO[C@H](C(=O)O)c1c(C)c2c3c(cc(C)n3CCN2c2ncc(OC)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN4O4/c1-5-6-7-14-39-28(29(36)37)24-19(3)26-27-23(25(24)20-8-10-21(31)11-9-20)15-18(2)34(27)12-13-35(26)30-32-16-22(38-4)17-33-30/h8-11,15-17,28H,5-7,12-14H2,1-4H3,(H,36,37)/t28-/m0/s1
InChIKeyAAMOQWRHVUNZLQ-NDEPHWFRSA-N
MW549.07 g/mol
LogP6.86
Rot. Bonds10

About (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

(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 (PubChem CID 134407657) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134407657
Molecular FormulaC30H33ClN4O4
Molecular Weight549.07 g/mol
Exact Mass548.22
IUPAC Name(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
SMILESCCCCCO[C@H](C(=O)O)c1c(C)c2c3c(cc(C)n3CCN2c2ncc(OC)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN4O4/c1-5-6-7-14-39-28(29(36)37)24-19(3)26-27-23(25(24)20-8-10-21(31)11-9-20)15-18(2)34(27)12-13-35(26)30-32-16-22(38-4)17-33-30/h8-11,15-17,28H,5-7,12-14H2,1-4H3,(H,36,37)/t28-/m0/s1
InChIKeyAAMOQWRHVUNZLQ-NDEPHWFRSA-N
XLogP6.86
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCO[C@H](C(=O)O)c1c(C)c2c3c(cc(C)n3CCN2c2ncc(OC)cn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is AAMOQWRHVUNZLQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-5-6-7-14-39-28(29(36)37)24-19(3)26-27-23(25(24)20-8-10-21(31)11-9-20)15-18(2)34(27)12-13-35(26)30-32-16-22(38-4)17-33-30/h8-11,15-17,28H,5-7,12-14H2,1-4H3,(H,36,37)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.07 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134407657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).