(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C32H34N2O4 — CID 123938142

IUPAC(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILES[C-]#[N+]C(C)(C)CCCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(=O)O)c2)c(C)c1
InChIInChI=1S/C32H34N2O4/c1-19-12-24(37-11-7-10-32(3,4)33-5)13-20(2)28(19)22-9-6-8-21(14-22)18-38-27-16-23-15-25-29(26(23)17-34-27)30(25)31(35)36/h6,8-9,12-14,16-17,25,29-30H,7,10-11,15,18H2,1-4H3,(H,35,36)/t25-,29?,30+/m1/s1
InChIKeyRXYZGOFTCLMTLL-POFKQXDPSA-N
MW510.63 g/mol
LogP6.77
Rot. Bonds10

About (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 123938142) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID123938142
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILES[C-]#[N+]C(C)(C)CCCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(=O)O)c2)c(C)c1
InChIInChI=1S/C32H34N2O4/c1-19-12-24(37-11-7-10-32(3,4)33-5)13-20(2)28(19)22-9-6-8-21(14-22)18-38-27-16-23-15-25-29(26(23)17-34-27)30(25)31(35)36/h6,8-9,12-14,16-17,25,29-30H,7,10-11,15,18H2,1-4H3,(H,35,36)/t25-,29?,30+/m1/s1
InChIKeyRXYZGOFTCLMTLL-POFKQXDPSA-N
XLogP6.77
TPSA73.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 123938142) is (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is [C-]#[N+]C(C)(C)CCCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(=O)O)c2)c(C)c1.
What is the InChIKey of (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is RXYZGOFTCLMTLL-POFKQXDPSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-19-12-24(37-11-7-10-32(3,4)33-5)13-20(2)28(19)22-9-6-8-21(14-22)18-38-27-16-23-15-25-29(26(23)17-34-27)30(25)31(35)36/h6,8-9,12-14,16-17,25,29-30H,7,10-11,15,18H2,1-4H3,(H,35,36)/t25-,29?,30+/m1/s1.
What are the key properties of (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 123938142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).