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

C33H35N9O2 — CID 11456078

IUPACN-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccccn2)cc2cn[nH]c12
InChIInChI=1S/C33H35N9O2/c1-22-16-23(17-25-19-36-39-30(22)25)18-29(31-35-12-15-41(31)21-26-7-4-5-11-34-26)38-32(43)40-13-9-27(10-14-40)42-20-24-6-2-3-8-28(24)37-33(42)44/h2-8,11-12,15-17,19,27,29H,9-10,13-14,18,20-21H2,1H3,(H,36,39)(H,37,44)(H,38,43)
InChIKeyRMLVXFQIOAFWBD-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.02
Rot. Bonds7

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

N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11456078) has the molecular formula C33H35N9O2 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11456078
Molecular FormulaC33H35N9O2
Molecular Weight589.70 g/mol
Exact Mass589.29
IUPAC NameN-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccccn2)cc2cn[nH]c12
InChIInChI=1S/C33H35N9O2/c1-22-16-23(17-25-19-36-39-30(22)25)18-29(31-35-12-15-41(31)21-26-7-4-5-11-34-26)38-32(43)40-13-9-27(10-14-40)42-20-24-6-2-3-8-28(24)37-33(42)44/h2-8,11-12,15-17,19,27,29H,9-10,13-14,18,20-21H2,1H3,(H,36,39)(H,37,44)(H,38,43)
InChIKeyRMLVXFQIOAFWBD-UHFFFAOYSA-N
XLogP5.02
TPSA124.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]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-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11456078) is N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]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-[1-(pyridin-2-ylmethyl)imidazol-2-yl]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-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccccn2)cc2cn[nH]c12.
What is the InChIKey of N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is RMLVXFQIOAFWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O2/c1-22-16-23(17-25-19-36-39-30(22)25)18-29(31-35-12-15-41(31)21-26-7-4-5-11-34-26)38-32(43)40-13-9-27(10-14-40)42-20-24-6-2-3-8-28(24)37-33(42)44/h2-8,11-12,15-17,19,27,29H,9-10,13-14,18,20-21H2,1H3,(H,36,39)(H,37,44)(H,38,43).
What are the key properties of N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11456078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).