N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C33H33N7O2 — CID 11467108

IUPACN-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIInChI=1S/C33H33N7O2/c1-21-14-22(15-26-19-35-38-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)37-32(41)39-12-10-27(11-13-39)40-20-25-8-4-5-9-28(25)36-33(40)42/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,38)(H,36,42)(H,37,41)
InChIKeyLPRVGURBXRUWCY-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.93
Rot. Bonds5

About N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11467108) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11467108
Molecular FormulaC33H33N7O2
Molecular Weight559.67 g/mol
Exact Mass559.27
IUPAC NameN-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12
InChIInChI=1S/C33H33N7O2/c1-21-14-22(15-26-19-35-38-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)37-32(41)39-12-10-27(11-13-39)40-20-25-8-4-5-9-28(25)36-33(40)42/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,38)(H,36,42)(H,37,41)
InChIKeyLPRVGURBXRUWCY-UHFFFAOYSA-N
XLogP5.93
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11467108) is N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc3ccccc3cn2)cc2cn[nH]c12.
What is the InChIKey of N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is LPRVGURBXRUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-21-14-22(15-26-19-35-38-31(21)26)16-30(29-17-23-6-2-3-7-24(23)18-34-29)37-32(41)39-12-10-27(11-13-39)40-20-25-8-4-5-9-28(25)36-33(40)42/h2-9,14-15,17-19,27,30H,10-13,16,20H2,1H3,(H,35,38)(H,36,42)(H,37,41).
What are the key properties of N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11467108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).