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

C41H46N4O4 — CID 71611781

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3/t35-/m0/s1
InChIKeyOKADNYMASDYJIN-DHUJRADRSA-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611781) 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-(6-methoxynaphthalen-2-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611781
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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C41H46N4O4/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3/t35-/m0/s1
InChIKeyOKADNYMASDYJIN-DHUJRADRSA-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

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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-methoxynaphthalen-2-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71611781) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-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-(6-methoxynaphthalen-2-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc4cc(OC)ccc4c3)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-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OKADNYMASDYJIN-DHUJRADRSA-N. The full InChI is InChI=1S/C41H46N4O4/c1-5-7-19-43(20-8-6-2)41(48)38-21-28(3)45(42-38)39-18-16-33(30-13-14-32-24-36(49-4)17-15-31(32)22-30)25-37(39)40(47)44-26-34-12-10-9-11-29(34)23-35(44)27-46/h9-18,21-22,24-25,35,46H,5-8,19-20,23,26-27H2,1-4H3/t35-/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-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxynaphthalen-2-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-(6-methoxynaphthalen-2-yl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).