N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C37H47N7O4 — CID 131976670

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)c3n[nH]c4c3CCC4)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H47N7O4/c1-4-6-17-42(18-7-5-2)37(48)32-19-24(3)44(41-32)33-16-15-27(38-35(46)34-29-13-10-14-31(29)39-40-34)21-30(33)36(47)43-22-26-12-9-8-11-25(26)20-28(43)23-45/h8-9,11-12,15-16,19,21,28,35,38,45-46H,4-7,10,13-14,17-18,20,22-23H2,1-3H3,(H,39,40)/t28-,35?/m0/s1
InChIKeyNNXDHQIWHXLJLL-GYKKGXIBSA-N
MW653.83 g/mol
LogP5.10
Rot. Bonds13

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 131976670) has the molecular formula C37H47N7O4 and a molecular weight of 653.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID131976670
Molecular FormulaC37H47N7O4
Molecular Weight653.83 g/mol
Exact Mass653.37
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)c3n[nH]c4c3CCC4)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H47N7O4/c1-4-6-17-42(18-7-5-2)37(48)32-19-24(3)44(41-32)33-16-15-27(38-35(46)34-29-13-10-14-31(29)39-40-34)21-30(33)36(47)43-22-26-12-9-8-11-25(26)20-28(43)23-45/h8-9,11-12,15-16,19,21,28,35,38,45-46H,4-7,10,13-14,17-18,20,22-23H2,1-3H3,(H,39,40)/t28-,35?/m0/s1
InChIKeyNNXDHQIWHXLJLL-GYKKGXIBSA-N
XLogP5.10
TPSA139.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]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-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]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-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 131976670) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]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-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]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-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(O)c3n[nH]c4c3CCC4)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-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NNXDHQIWHXLJLL-GYKKGXIBSA-N. The full InChI is InChI=1S/C37H47N7O4/c1-4-6-17-42(18-7-5-2)37(48)32-19-24(3)44(41-32)33-16-15-27(38-35(46)34-29-13-10-14-31(29)39-40-34)21-30(33)36(47)43-22-26-12-9-8-11-25(26)20-28(43)23-45/h8-9,11-12,15-16,19,21,28,35,38,45-46H,4-7,10,13-14,17-18,20,22-23H2,1-3H3,(H,39,40)/t28-,35?/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 653.83 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[hydroxy(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 131976670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).