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

C38H44N8O2 — CID 11204498

IUPACN-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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)c2nccn2Cc2ccc(C(C)(C)C)cc2)cc2cn[nH]c12
InChIInChI=1S/C38H44N8O2/c1-25-19-27(20-29-22-40-43-34(25)29)21-33(35-39-15-18-45(35)23-26-9-11-30(12-10-26)38(2,3)4)42-36(47)44-16-13-31(14-17-44)46-24-28-7-5-6-8-32(28)41-37(46)48/h5-12,15,18-20,22,31,33H,13-14,16-17,21,23-24H2,1-4H3,(H,40,43)(H,41,48)(H,42,47)
InChIKeyGNTCBELAKXUQFI-UHFFFAOYSA-N
MW644.82 g/mol
LogP6.92
Rot. Bonds7

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

N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11204498) has the molecular formula C38H44N8O2 and a molecular weight of 644.82 g/mol. Its IUPAC name is N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11204498
Molecular FormulaC38H44N8O2
Molecular Weight644.82 g/mol
Exact Mass644.36
IUPAC NameN-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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)c2nccn2Cc2ccc(C(C)(C)C)cc2)cc2cn[nH]c12
InChIInChI=1S/C38H44N8O2/c1-25-19-27(20-29-22-40-43-34(25)29)21-33(35-39-15-18-45(35)23-26-9-11-30(12-10-26)38(2,3)4)42-36(47)44-16-13-31(14-17-44)46-24-28-7-5-6-8-32(28)41-37(46)48/h5-12,15,18-20,22,31,33H,13-14,16-17,21,23-24H2,1-4H3,(H,40,43)(H,41,48)(H,42,47)
InChIKeyGNTCBELAKXUQFI-UHFFFAOYSA-N
XLogP6.92
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11204498) is N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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-[(4-tert-butylphenyl)methyl]imidazol-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-[(4-tert-butylphenyl)methyl]imidazol-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)c2nccn2Cc2ccc(C(C)(C)C)cc2)cc2cn[nH]c12.
What is the InChIKey of N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is GNTCBELAKXUQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O2/c1-25-19-27(20-29-22-40-43-34(25)29)21-33(35-39-15-18-45(35)23-26-9-11-30(12-10-26)38(2,3)4)42-36(47)44-16-13-31(14-17-44)46-24-28-7-5-6-8-32(28)41-37(46)48/h5-12,15,18-20,22,31,33H,13-14,16-17,21,23-24H2,1-4H3,(H,40,43)(H,41,48)(H,42,47).
What are the key properties of N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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 644.82 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-tert-butylphenyl)methyl]imidazol-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 11204498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).