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

C40H50N6O5 — CID 71615968

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H50N6O5/c1-6-8-19-44(20-9-7-2)39(49)36-21-27(3)46(43-36)37-18-17-32(42-40(50)41-28(4)29-15-12-16-34(23-29)51-5)24-35(37)38(48)45-25-31-14-11-10-13-30(31)22-33(45)26-47/h10-18,21,23-24,28,33,47H,6-9,19-20,22,25-26H2,1-5H3,(H2,41,42,50)/t28-,33-/m0/s1
InChIKeyCGBLXLXMHTXFDK-UVMMSNCQSA-N
MW694.88 g/mol
LogP6.67
Rot. Bonds14

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71615968) has the molecular formula C40H50N6O5 and a molecular weight of 694.88 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71615968
Molecular FormulaC40H50N6O5
Molecular Weight694.88 g/mol
Exact Mass694.38
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H50N6O5/c1-6-8-19-44(20-9-7-2)39(49)36-21-27(3)46(43-36)37-18-17-32(42-40(50)41-28(4)29-15-12-16-34(23-29)51-5)24-35(37)38(48)45-25-31-14-11-10-13-30(31)22-33(45)26-47/h10-18,21,23-24,28,33,47H,6-9,19-20,22,25-26H2,1-5H3,(H2,41,42,50)/t28-,33-/m0/s1
InChIKeyCGBLXLXMHTXFDK-UVMMSNCQSA-N
XLogP6.67
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]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-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71615968) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]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-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]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-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3cccc(OC)c3)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-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is CGBLXLXMHTXFDK-UVMMSNCQSA-N. The full InChI is InChI=1S/C40H50N6O5/c1-6-8-19-44(20-9-7-2)39(49)36-21-27(3)46(43-36)37-18-17-32(42-40(50)41-28(4)29-15-12-16-34(23-29)51-5)24-35(37)38(48)45-25-31-14-11-10-13-30(31)22-33(45)26-47/h10-18,21,23-24,28,33,47H,6-9,19-20,22,25-26H2,1-5H3,(H2,41,42,50)/t28-,33-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 694.88 g/mol, XLogP of 6.67, 14 rotatable bonds, 3 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-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71615968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).