N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C35H35N7O2 — CID 11215412

IUPACN-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(-c3ccccc3)n2)cc2cn[nH]c12
InChIInChI=1S/C35H35N7O2/c1-23-18-24(19-27-21-36-40-33(23)27)20-32(31-13-7-12-29(37-31)25-8-3-2-4-9-25)39-34(43)41-16-14-28(15-17-41)42-22-26-10-5-6-11-30(26)38-35(42)44/h2-13,18-19,21,28,32H,14-17,20,22H2,1H3,(H,36,40)(H,38,44)(H,39,43)
InChIKeyQLRQZSMAMXAVSB-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.44
Rot. Bonds6

About N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11215412) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11215412
Molecular FormulaC35H35N7O2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC NameN-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(-c3ccccc3)n2)cc2cn[nH]c12
InChIInChI=1S/C35H35N7O2/c1-23-18-24(19-27-21-36-40-33(23)27)20-32(31-13-7-12-29(37-31)25-8-3-2-4-9-25)39-34(43)41-16-14-28(15-17-41)42-22-26-10-5-6-11-30(26)38-35(42)44/h2-13,18-19,21,28,32H,14-17,20,22H2,1H3,(H,36,40)(H,38,44)(H,39,43)
InChIKeyQLRQZSMAMXAVSB-UHFFFAOYSA-N
XLogP6.44
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11215412) is N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(-c3ccccc3)n2)cc2cn[nH]c12.
What is the InChIKey of N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is QLRQZSMAMXAVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-23-18-24(19-27-21-36-40-33(23)27)20-32(31-13-7-12-29(37-31)25-8-3-2-4-9-25)39-34(43)41-16-14-28(15-17-41)42-22-26-10-5-6-11-30(26)38-35(42)44/h2-13,18-19,21,28,32H,14-17,20,22H2,1H3,(H,36,40)(H,38,44)(H,39,43).
What are the key properties of N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-phenyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11215412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).