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

C39H48N6O5 — CID 71615970

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(OC)cc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48N6O5/c1-6-8-18-43(19-9-7-2)38(48)35-21-27(4)45(42-35)36-17-14-30(40-39(49)41-34-16-15-32(50-5)20-26(34)3)23-33(36)37(47)44-24-29-13-11-10-12-28(29)22-31(44)25-46/h10-17,20-21,23,31,46H,6-9,18-19,22,24-25H2,1-5H3,(H2,40,41,49)/t31-/m0/s1
InChIKeyHQXSMGQFWDTOCR-HKBQPEDESA-N
MW680.85 g/mol
LogP6.74
Rot. Bonds13

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71615970) 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-[(4-methoxy-2-methylphenyl)carbamoylamino]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-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71615970
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-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(OC)cc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48N6O5/c1-6-8-18-43(19-9-7-2)38(48)35-21-27(4)45(42-35)36-17-14-30(40-39(49)41-34-16-15-32(50-5)20-26(34)3)23-33(36)37(47)44-24-29-13-11-10-12-28(29)22-31(44)25-46/h10-17,20-21,23,31,46H,6-9,18-19,22,24-25H2,1-5H3,(H2,40,41,49)/t31-/m0/s1
InChIKeyHQXSMGQFWDTOCR-HKBQPEDESA-N
XLogP6.74
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.74
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-[(4-methoxy-2-methylphenyl)carbamoylamino]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-methoxy-2-methylphenyl)carbamoylamino]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-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71615970) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxy-2-methylphenyl)carbamoylamino]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-methoxy-2-methylphenyl)carbamoylamino]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-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(OC)cc3C)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-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HQXSMGQFWDTOCR-HKBQPEDESA-N. The full InChI is InChI=1S/C39H48N6O5/c1-6-8-18-43(19-9-7-2)38(48)35-21-27(4)45(42-35)36-17-14-30(40-39(49)41-34-16-15-32(50-5)20-26(34)3)23-33(36)37(47)44-24-29-13-11-10-12-28(29)22-31(44)25-46/h10-17,20-21,23,31,46H,6-9,18-19,22,24-25H2,1-5H3,(H2,40,41,49)/t31-/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-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 680.85 g/mol, XLogP of 6.74, 13 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-[(4-methoxy-2-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71615970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).