N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide

C31H41N7O2 — CID 140816372

IUPACN-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide
SMILESCn1ncc(-c2ccc3cnc(C(C(=O)NC(=O)C4CCNCC4)N4CCCC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C31H41N7O2/c1-36-28(21-37-13-3-2-4-14-37)26(20-34-36)23-7-8-24-19-33-27(18-25(24)17-23)29(38-15-5-6-16-38)31(40)35-30(39)22-9-11-32-12-10-22/h7-8,17-20,22,29,32H,2-6,9-16,21H2,1H3,(H,35,39,40)
InChIKeyQCFKIOVUVUEWAL-UHFFFAOYSA-N
MW543.72 g/mol
LogP3.40
Rot. Bonds7

About N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide

N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide (PubChem CID 140816372) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide
PubChem CID140816372
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC NameN-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide
SMILESCn1ncc(-c2ccc3cnc(C(C(=O)NC(=O)C4CCNCC4)N4CCCC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C31H41N7O2/c1-36-28(21-37-13-3-2-4-14-37)26(20-34-36)23-7-8-24-19-33-27(18-25(24)17-23)29(38-15-5-6-16-38)31(40)35-30(39)22-9-11-32-12-10-22/h7-8,17-20,22,29,32H,2-6,9-16,21H2,1H3,(H,35,39,40)
InChIKeyQCFKIOVUVUEWAL-UHFFFAOYSA-N
XLogP3.40
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-{5-Oxo-3-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-5h-Benzo[4,5]cyclohepta[1,2-B]pyridin-7-Yl}-N-(Pyridin-2-Ylmethyl)propanamide
CID 49837887
5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-methylpyridine-2-carboxamide
CID 132186469
(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(pyrrolidin-1-yl)methanone
CID 118660833
(8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl) (piperazin-1-yl)methanone
CID 118660879
N-(6-glycyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393697
5-(4-methylphenyl)-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxamide
CID 155542096
1'-(Isoquinoline-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967824
1'-(Isoquinoline-7-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967825
2'-tert-butyl-1-(1-chloroisoquinoline-7-carbonyl)-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 86664619
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-pyridin-2-yl-7,8-dihydro-6H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393288
N-[6-(2-amino-2-oxoethyl)-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393473
3-[3-oxo-6-[1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519718

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide (CID 140816372) is N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide is Cn1ncc(-c2ccc3cnc(C(C(=O)NC(=O)C4CCNCC4)N4CCCC4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide?
The InChIKey is QCFKIOVUVUEWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-36-28(21-37-13-3-2-4-14-37)26(20-34-36)23-7-8-24-19-33-27(18-25(24)17-23)29(38-15-5-6-16-38)31(40)35-30(39)22-9-11-32-12-10-22/h7-8,17-20,22,29,32H,2-6,9-16,21H2,1H3,(H,35,39,40).
What are the key properties of N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide?
N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 140816372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).