phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate

C37H43N5O5 — CID 71611533

IUPACphenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H43N5O5/c1-4-6-19-40(20-7-5-2)36(45)33-21-26(3)42(39-33)34-18-17-29(38-37(46)47-31-15-9-8-10-16-31)23-32(34)35(44)41-24-28-14-12-11-13-27(28)22-30(41)25-43/h8-18,21,23,30,43H,4-7,19-20,22,24-25H2,1-3H3,(H,38,46)/t30-/m0/s1
InChIKeyRZUMFUYATXUSJG-PMERELPUSA-N
MW637.78 g/mol
LogP6.39
Rot. Bonds12

About phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate

phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (PubChem CID 71611533) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
PubChem CID71611533
Molecular FormulaC37H43N5O5
Molecular Weight637.78 g/mol
Exact Mass637.33
IUPAC Namephenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H43N5O5/c1-4-6-19-40(20-7-5-2)36(45)33-21-26(3)42(39-33)34-18-17-29(38-37(46)47-31-15-9-8-10-16-31)23-32(34)35(44)41-24-28-14-12-11-13-27(28)22-30(41)25-43/h8-18,21,23,30,43H,4-7,19-20,22,24-25H2,1-3H3,(H,38,46)/t30-/m0/s1
InChIKeyRZUMFUYATXUSJG-PMERELPUSA-N
XLogP6.39
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (CID 71611533) is phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
The InChIKey is RZUMFUYATXUSJG-PMERELPUSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-4-6-19-40(20-7-5-2)36(45)33-21-26(3)42(39-33)34-18-17-29(38-37(46)47-31-15-9-8-10-16-31)23-32(34)35(44)41-24-28-14-12-11-13-27(28)22-30(41)25-43/h8-18,21,23,30,43H,4-7,19-20,22,24-25H2,1-3H3,(H,38,46)/t30-/m0/s1.
What are the key properties of phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?
phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate has a molecular weight of 637.78 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is sourced from PubChem (CID 71611533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).