N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C41H47ClN6O4 — CID 123541488

IUPACN,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3c[nH]c4c(Cl)cccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H47ClN6O4/c1-4-6-19-46(20-7-5-2)41(52)36-21-27(3)48(45-36)37-17-16-31(44-38(50)18-15-29-24-43-39-33(29)13-10-14-35(39)42)23-34(37)40(51)47-25-30-12-9-8-11-28(30)22-32(47)26-49/h8-14,16-17,21,23-24,32,43,49H,4-7,15,18-20,22,25-26H2,1-3H3,(H,44,50)
InChIKeyFVUCJFSHAHZVEF-UHFFFAOYSA-N
MW723.32 g/mol
LogP7.49
Rot. Bonds14

About N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123541488) has the molecular formula C41H47ClN6O4 and a molecular weight of 723.32 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123541488
Molecular FormulaC41H47ClN6O4
Molecular Weight723.32 g/mol
Exact Mass722.33
IUPAC NameN,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3c[nH]c4c(Cl)cccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H47ClN6O4/c1-4-6-19-46(20-7-5-2)41(52)36-21-27(3)48(45-36)37-17-16-31(44-38(50)18-15-29-24-43-39-33(29)13-10-14-35(39)42)23-34(37)40(51)47-25-30-12-9-8-11-28(30)22-32(47)26-49/h8-14,16-17,21,23-24,32,43,49H,4-7,15,18-20,22,25-26H2,1-3H3,(H,44,50)
InChIKeyFVUCJFSHAHZVEF-UHFFFAOYSA-N
XLogP7.49
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.32
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123541488) is N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3c[nH]c4c(Cl)cccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FVUCJFSHAHZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClN6O4/c1-4-6-19-46(20-7-5-2)41(52)36-21-27(3)48(45-36)37-17-16-31(44-38(50)18-15-29-24-43-39-33(29)13-10-14-35(39)42)23-34(37)40(51)47-25-30-12-9-8-11-28(30)22-32(47)26-49/h8-14,16-17,21,23-24,32,43,49H,4-7,15,18-20,22,25-26H2,1-3H3,(H,44,50).
What are the key properties of N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 723.32 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[3-(7-chloro-1H-indol-3-yl)propanoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123541488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).