N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C41H45N5O6 — CID 71611116

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H45N5O6/c1-5-7-17-44(18-8-6-2)41(51)34-20-27(4)46(43-34)35-15-14-30(42-39(49)38-23-36(48)33-19-26(3)13-16-37(33)52-38)22-32(35)40(50)45-24-29-12-10-9-11-28(29)21-31(45)25-47/h9-16,19-20,22-23,31,47H,5-8,17-18,21,24-25H2,1-4H3,(H,42,49)/t31-/m0/s1
InChIKeyLYVCZKBNJNATQF-HKBQPEDESA-N
MW703.84 g/mol
LogP6.45
Rot. Bonds12

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611116) has the molecular formula C41H45N5O6 and a molecular weight of 703.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)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-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611116
Molecular FormulaC41H45N5O6
Molecular Weight703.84 g/mol
Exact Mass703.34
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H45N5O6/c1-5-7-17-44(18-8-6-2)41(51)34-20-27(4)46(43-34)35-15-14-30(42-39(49)38-23-36(48)33-19-26(3)13-16-37(33)52-38)22-32(35)40(50)45-24-29-12-10-9-11-28(29)21-31(45)25-47/h9-16,19-20,22-23,31,47H,5-8,17-18,21,24-25H2,1-4H3,(H,42,49)/t31-/m0/s1
InChIKeyLYVCZKBNJNATQF-HKBQPEDESA-N
XLogP6.45
TPSA137.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)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-[(6-methyl-4-oxochromene-2-carbonyl)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-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611116) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)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-[(6-methyl-4-oxochromene-2-carbonyl)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-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)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-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LYVCZKBNJNATQF-HKBQPEDESA-N. The full InChI is InChI=1S/C41H45N5O6/c1-5-7-17-44(18-8-6-2)41(51)34-20-27(4)46(43-34)35-15-14-30(42-39(49)38-23-36(48)33-19-26(3)13-16-37(33)52-38)22-32(35)40(50)45-24-29-12-10-9-11-28(29)21-31(45)25-47/h9-16,19-20,22-23,31,47H,5-8,17-18,21,24-25H2,1-4H3,(H,42,49)/t31-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 703.84 g/mol, XLogP of 6.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(6-methyl-4-oxochromene-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).