N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C43H47N5O5 — CID 71611538

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H47N5O5/c1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49/h8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50)/t34-/m0/s1
InChIKeyZNPNZOCMOURNLP-UMSFTDKQSA-N
MW713.88 g/mol
LogP7.83
Rot. Bonds14

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611538) has the molecular formula C43H47N5O5 and a molecular weight of 713.88 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611538
Molecular FormulaC43H47N5O5
Molecular Weight713.88 g/mol
Exact Mass713.36
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H47N5O5/c1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49/h8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50)/t34-/m0/s1
InChIKeyZNPNZOCMOURNLP-UMSFTDKQSA-N
XLogP7.83
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611538) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ZNPNZOCMOURNLP-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H47N5O5/c1-4-6-23-46(24-7-5-2)43(52)38-25-30(3)48(45-38)39-22-21-33(44-41(50)36-19-13-14-20-40(36)53-35-17-9-8-10-18-35)27-37(39)42(51)47-28-32-16-12-11-15-31(32)26-34(47)29-49/h8-22,25,27,34,49H,4-7,23-24,26,28-29H2,1-3H3,(H,44,50)/t34-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 713.88 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).