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

C37H45N5O4 — CID 71611360

IUPACN,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H45N5O4/c1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t31-/m0/s1
InChIKeyQVJMROZKBFNVGS-HKBQPEDESA-N
MW623.80 g/mol
LogP6.24
Rot. Bonds13

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

N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611360) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611360
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC NameN,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H45N5O4/c1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t31-/m0/s1
InChIKeyQVJMROZKBFNVGS-HKBQPEDESA-N
XLogP6.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

CID 45259003
CID 45259003
CID 45259004
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CID 130453737
CID 130453737
CID 138504497
CID 138504497
CID 145964978
CID 145964978
CID 145967469
CID 145967469
CID 46204871
CID 46204871
CID 138504490
CID 138504490
CID 145963991
CID 145963991
CID 145966304
CID 145966304
CID 145968213
CID 145968213
CID 145969815
CID 145969815

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611360) is N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OCC)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QVJMROZKBFNVGS-HKBQPEDESA-N. The full InChI is InChI=1S/C37H45N5O4/c1-5-8-18-40(19-9-6-2)37(45)33-20-26(4)42(39-33)34-16-14-28(29-15-17-35(38-23-29)46-7-3)22-32(34)36(44)41-24-30-13-11-10-12-27(30)21-31(41)25-43/h10-17,20,22-23,31,43H,5-9,18-19,21,24-25H2,1-4H3/t31-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(6-ethoxy-3-pyridinyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).