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

C41H46N4O4 — CID 71612556

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3/t32-/m0/s1
InChIKeyOCFSERMAOMZGOS-YTTGMZPUSA-N
MW658.84 g/mol
LogP7.61
Rot. Bonds12

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612556) has the molecular formula C41H46N4O4 and a molecular weight of 658.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612556
Molecular FormulaC41H46N4O4
Molecular Weight658.84 g/mol
Exact Mass658.35
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3/t32-/m0/s1
InChIKeyOCFSERMAOMZGOS-YTTGMZPUSA-N
XLogP7.61
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-(4-methoxynaphthalen-1-yl)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-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71612556) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-(4-methoxynaphthalen-1-yl)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-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c4ccccc34)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-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OCFSERMAOMZGOS-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H46N4O4/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3/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-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 658.84 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).