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

C39H48N6O5 — CID 71617483

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48N6O5/c1-5-7-19-43(20-8-6-2)38(48)34-21-27(3)45(42-34)35-18-17-31(41-39(49)40-24-29-14-11-12-16-36(29)50-4)23-33(35)37(47)44-25-30-15-10-9-13-28(30)22-32(44)26-46/h9-18,21,23,32,46H,5-8,19-20,22,24-26H2,1-4H3,(H2,40,41,49)/t32-/m0/s1
InChIKeyQVKYDFCPLFBPKK-YTTGMZPUSA-N
MW680.85 g/mol
LogP6.11
Rot. Bonds14

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71617483) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71617483
Molecular FormulaC39H48N6O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48N6O5/c1-5-7-19-43(20-8-6-2)38(48)34-21-27(3)45(42-34)35-18-17-31(41-39(49)40-24-29-14-11-12-16-36(29)50-4)23-33(35)37(47)44-25-30-15-10-9-13-28(30)22-32(44)26-46/h9-18,21,23,32,46H,5-8,19-20,22,24-26H2,1-4H3,(H2,40,41,49)/t32-/m0/s1
InChIKeyQVKYDFCPLFBPKK-YTTGMZPUSA-N
XLogP6.11
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2-methoxyphenyl)methylcarbamoylamino]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-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71617483) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]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-[(2-methoxyphenyl)methylcarbamoylamino]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-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccccc3OC)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-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QVKYDFCPLFBPKK-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H48N6O5/c1-5-7-19-43(20-8-6-2)38(48)34-21-27(3)45(42-34)35-18-17-31(41-39(49)40-24-29-14-11-12-16-36(29)50-4)23-33(35)37(47)44-25-30-15-10-9-13-28(30)22-32(44)26-46/h9-18,21,23,32,46H,5-8,19-20,22,24-26H2,1-4H3,(H2,40,41,49)/t32-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 680.85 g/mol, XLogP of 6.11, 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-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).