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

C40H45N5O4 — CID 71612557

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H45N5O4/c1-5-7-20-43(21-8-6-2)40(48)35-22-27(3)45(41-35)36-19-18-31(37-28(4)49-42-38(37)29-14-10-9-11-15-29)24-34(36)39(47)44-25-32-17-13-12-16-30(32)23-33(44)26-46/h9-19,22,24,33,46H,5-8,20-21,23,25-26H2,1-4H3/t33-/m0/s1
InChIKeyFMQVABPZTVNOJX-XIFFEERXSA-N
MW659.83 g/mol
LogP7.41
Rot. Bonds12

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612557) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612557
Molecular FormulaC40H45N5O4
Molecular Weight659.83 g/mol
Exact Mass659.35
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H45N5O4/c1-5-7-20-43(21-8-6-2)40(48)35-22-27(3)45(41-35)36-19-18-31(37-28(4)49-42-38(37)29-14-10-9-11-15-29)24-34(36)39(47)44-25-32-17-13-12-16-30(32)23-33(44)26-46/h9-19,22,24,33,46H,5-8,20-21,23,25-26H2,1-4H3/t33-/m0/s1
InChIKeyFMQVABPZTVNOJX-XIFFEERXSA-N
XLogP7.41
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(5-methyl-3-phenyl-1,2-oxazol-4-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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71612557) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-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-(5-methyl-3-phenyl-1,2-oxazol-4-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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(-c4ccccc4)noc3C)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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FMQVABPZTVNOJX-XIFFEERXSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-5-7-20-43(21-8-6-2)40(48)35-22-27(3)45(41-35)36-19-18-31(37-28(4)49-42-38(37)29-14-10-9-11-15-29)24-34(36)39(47)44-25-32-17-13-12-16-30(32)23-33(44)26-46/h9-19,22,24,33,46H,5-8,20-21,23,25-26H2,1-4H3/t33-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 659.83 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 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-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).