2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid

C32H39ClN4O6 — CID 71617713

IUPAC2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C32H39ClN4O6/c1-4-6-14-35(15-7-5-2)32(42)30-29(33)21(3)37(34-30)27-13-12-25(43-20-28(39)40)17-26(27)31(41)36-18-23-11-9-8-10-22(23)16-24(36)19-38/h8-13,17,24,38H,4-7,14-16,18-20H2,1-3H3,(H,39,40)/t24-/m0/s1
InChIKeyPCDBCDQIKIBROK-DEOSSOPVSA-N
MW611.14 g/mol
LogP4.90
Rot. Bonds13

About 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid

2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid (PubChem CID 71617713) has the molecular formula C32H39ClN4O6 and a molecular weight of 611.14 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid
PubChem CID71617713
Molecular FormulaC32H39ClN4O6
Molecular Weight611.14 g/mol
Exact Mass610.26
IUPAC Name2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C32H39ClN4O6/c1-4-6-14-35(15-7-5-2)32(42)30-29(33)21(3)37(34-30)27-13-12-25(43-20-28(39)40)17-26(27)31(41)36-18-23-11-9-8-10-22(23)16-24(36)19-38/h8-13,17,24,38H,4-7,14-16,18-20H2,1-3H3,(H,39,40)/t24-/m0/s1
InChIKeyPCDBCDQIKIBROK-DEOSSOPVSA-N
XLogP4.90
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.14
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid (CID 71617713) is 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid is CCCCN(CCCC)C(=O)c1nn(-c2ccc(OCC(=O)O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.
What is the InChIKey of 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
The InChIKey is PCDBCDQIKIBROK-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39ClN4O6/c1-4-6-14-35(15-7-5-2)32(42)30-29(33)21(3)37(34-30)27-13-12-25(43-20-28(39)40)17-26(27)31(41)36-18-23-11-9-8-10-22(23)16-24(36)19-38/h8-13,17,24,38H,4-7,14-16,18-20H2,1-3H3,(H,39,40)/t24-/m0/s1.
What are the key properties of 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid?
2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid has a molecular weight of 611.14 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 71617713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).