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

C35H43N7O6 — CID 71610597

IUPACN,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC3NC(=O)NC3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C35H43N7O6/c1-4-6-14-40(15-7-5-2)34(47)29-16-22(3)42(39-29)30-13-12-25(36-31(44)19-28-32(45)38-35(48)37-28)18-27(30)33(46)41-20-24-11-9-8-10-23(24)17-26(41)21-43/h8-13,16,18,26,28,43H,4-7,14-15,17,19-21H2,1-3H3,(H,36,44)(H2,37,38,45,48)/t26-,28?/m0/s1
InChIKeyMBATYBRKGMUQGJ-QODXOHEASA-N
MW657.77 g/mol
LogP3.32
Rot. Bonds13

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

N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71610597) has the molecular formula C35H43N7O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71610597
Molecular FormulaC35H43N7O6
Molecular Weight657.77 g/mol
Exact Mass657.33
IUPAC NameN,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC3NC(=O)NC3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C35H43N7O6/c1-4-6-14-40(15-7-5-2)34(47)29-16-22(3)42(39-29)30-13-12-25(36-31(44)19-28-32(45)38-35(48)37-28)18-27(30)33(46)41-20-24-11-9-8-10-23(24)17-26(41)21-43/h8-13,16,18,26,28,43H,4-7,14-15,17,19-21H2,1-3H3,(H,36,44)(H2,37,38,45,48)/t26-,28?/m0/s1
InChIKeyMBATYBRKGMUQGJ-QODXOHEASA-N
XLogP3.32
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71610597) is N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-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-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-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)CC3NC(=O)NC3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MBATYBRKGMUQGJ-QODXOHEASA-N. The full InChI is InChI=1S/C35H43N7O6/c1-4-6-14-40(15-7-5-2)34(47)29-16-22(3)42(39-29)30-13-12-25(36-31(44)19-28-32(45)38-35(48)37-28)18-27(30)33(46)41-20-24-11-9-8-10-23(24)17-26(41)21-43/h8-13,16,18,26,28,43H,4-7,14-15,17,19-21H2,1-3H3,(H,36,44)(H2,37,38,45,48)/t26-,28?/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 657.77 g/mol, XLogP of 3.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71610597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).