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

C28H32N8O2 — CID 11785573

IUPACN-[1-(1-methylimidazol-2-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)c2nccn2C)cc2cn[nH]c12
InChIInChI=1S/C28H32N8O2/c1-18-13-19(14-21-16-30-33-25(18)21)15-24(26-29-9-12-34(26)2)32-27(37)35-10-7-22(8-11-35)36-17-20-5-3-4-6-23(20)31-28(36)38/h3-6,9,12-14,16,22,24H,7-8,10-11,15,17H2,1-2H3,(H,30,33)(H,31,38)(H,32,37)
InChIKeyLYJXDYRXGMCWMF-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.11
Rot. Bonds5

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

N-[1-(1-methylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11785573) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11785573
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC NameN-[1-(1-methylimidazol-2-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)c2nccn2C)cc2cn[nH]c12
InChIInChI=1S/C28H32N8O2/c1-18-13-19(14-21-16-30-33-25(18)21)15-24(26-29-9-12-34(26)2)32-27(37)35-10-7-22(8-11-35)36-17-20-5-3-4-6-23(20)31-28(36)38/h3-6,9,12-14,16,22,24H,7-8,10-11,15,17H2,1-2H3,(H,30,33)(H,31,38)(H,32,37)
InChIKeyLYJXDYRXGMCWMF-UHFFFAOYSA-N
XLogP4.11
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11785573) is N-[1-(1-methylimidazol-2-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-(1-methylimidazol-2-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-(1-methylimidazol-2-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)c2nccn2C)cc2cn[nH]c12.
What is the InChIKey of N-[1-(1-methylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is LYJXDYRXGMCWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-18-13-19(14-21-16-30-33-25(18)21)15-24(26-29-9-12-34(26)2)32-27(37)35-10-7-22(8-11-35)36-17-20-5-3-4-6-23(20)31-28(36)38/h3-6,9,12-14,16,22,24H,7-8,10-11,15,17H2,1-2H3,(H,30,33)(H,31,38)(H,32,37).
What are the key properties of N-[1-(1-methylimidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-(1-methylimidazol-2-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 512.62 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-2-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 11785573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).