[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C35H39N7O4 — CID 11308069

IUPAC[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N3CCCCC3)ccn2)cc2cn[nH]c12
InChIInChI=1S/C35H39N7O4/c1-23-17-24(18-27-21-37-39-32(23)27)19-31(30-20-25(9-12-36-30)33(43)40-13-5-2-6-14-40)46-35(45)41-15-10-28(11-16-41)42-22-26-7-3-4-8-29(26)38-34(42)44/h3-4,7-9,12,17-18,20-21,28,31H,2,5-6,10-11,13-16,19,22H2,1H3,(H,37,39)(H,38,44)
InChIKeyFDTAPLRZIFWVHI-UHFFFAOYSA-N
MW621.74 g/mol
LogP5.82
Rot. Bonds6

About [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11308069) has the molecular formula C35H39N7O4 and a molecular weight of 621.74 g/mol. Its IUPAC name is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID11308069
Molecular FormulaC35H39N7O4
Molecular Weight621.74 g/mol
Exact Mass621.31
IUPAC Name[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N3CCCCC3)ccn2)cc2cn[nH]c12
InChIInChI=1S/C35H39N7O4/c1-23-17-24(18-27-21-37-39-32(23)27)19-31(30-20-25(9-12-36-30)33(43)40-13-5-2-6-14-40)46-35(45)41-15-10-28(11-16-41)42-22-26-7-3-4-8-29(26)38-34(42)44/h3-4,7-9,12,17-18,20-21,28,31H,2,5-6,10-11,13-16,19,22H2,1H3,(H,37,39)(H,38,44)
InChIKeyFDTAPLRZIFWVHI-UHFFFAOYSA-N
XLogP5.82
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11308069) is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N3CCCCC3)ccn2)cc2cn[nH]c12.
What is the InChIKey of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is FDTAPLRZIFWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O4/c1-23-17-24(18-27-21-37-39-32(23)27)19-31(30-20-25(9-12-36-30)33(43)40-13-5-2-6-14-40)46-35(45)41-15-10-28(11-16-41)42-22-26-7-3-4-8-29(26)38-34(42)44/h3-4,7-9,12,17-18,20-21,28,31H,2,5-6,10-11,13-16,19,22H2,1H3,(H,37,39)(H,38,44).
What are the key properties of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(piperidine-1-carbonyl)-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11308069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).