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

C39H46N6O8 — CID 71611680

IUPACN,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)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)c3cc(OC)cc([N+](=O)[O-])c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46N6O8/c1-6-8-16-42(17-9-7-2)39(49)33-18-25(3)44(41-33)34-15-14-28(40-37(47)32-21-30(52-4)22-35(45(50)51)36(32)53-5)20-31(34)38(48)43-23-27-13-11-10-12-26(27)19-29(43)24-46/h10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47)/t29-/m0/s1
InChIKeyHFZIUWJITDXOGB-LJAQVGFWSA-N
MW726.83 g/mol
LogP5.96
Rot. Bonds15

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

N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611680) has the molecular formula C39H46N6O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)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-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611680
Molecular FormulaC39H46N6O8
Molecular Weight726.83 g/mol
Exact Mass726.34
IUPAC NameN,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)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)c3cc(OC)cc([N+](=O)[O-])c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46N6O8/c1-6-8-16-42(17-9-7-2)39(49)33-18-25(3)44(41-33)34-15-14-28(40-37(47)32-21-30(52-4)22-35(45(50)51)36(32)53-5)20-31(34)38(48)43-23-27-13-11-10-12-26(27)19-29(43)24-46/h10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47)/t29-/m0/s1
InChIKeyHFZIUWJITDXOGB-LJAQVGFWSA-N
XLogP5.96
TPSA169.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)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-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611680) is N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)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-[(2,5-dimethoxy-3-nitrobenzoyl)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-[(2,5-dimethoxy-3-nitrobenzoyl)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)c3cc(OC)cc([N+](=O)[O-])c3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HFZIUWJITDXOGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H46N6O8/c1-6-8-16-42(17-9-7-2)39(49)33-18-25(3)44(41-33)34-15-14-28(40-37(47)32-21-30(52-4)22-35(45(50)51)36(32)53-5)20-31(34)38(48)43-23-27-13-11-10-12-26(27)19-29(43)24-46/h10-15,18,20-22,29,46H,6-9,16-17,19,23-24H2,1-5H3,(H,40,47)/t29-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 726.83 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[(2,5-dimethoxy-3-nitrobenzoyl)amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).