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

C32H35N7O4 — CID 70691910

IUPAC[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N(C)C)ccn2)cc2cn[nH]c12
InChIInChI=1S/C32H35N7O4/c1-20-14-21(15-24-18-34-36-29(20)24)16-28(27-17-22(8-11-33-27)30(40)37(2)3)43-32(42)38-12-9-25(10-13-38)39-19-23-6-4-5-7-26(23)35-31(39)41/h4-8,11,14-15,17-18,25,28H,9-10,12-13,16,19H2,1-3H3,(H,34,36)(H,35,41)
InChIKeyVUDURQVKUZTPAQ-UHFFFAOYSA-N
MW581.68 g/mol
LogP4.90
Rot. Bonds6

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

[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 70691910) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID70691910
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N(C)C)ccn2)cc2cn[nH]c12
InChIInChI=1S/C32H35N7O4/c1-20-14-21(15-24-18-34-36-29(20)24)16-28(27-17-22(8-11-33-27)30(40)37(2)3)43-32(42)38-12-9-25(10-13-38)39-19-23-6-4-5-7-26(23)35-31(39)41/h4-8,11,14-15,17-18,25,28H,9-10,12-13,16,19H2,1-3H3,(H,34,36)(H,35,41)
InChIKeyVUDURQVKUZTPAQ-UHFFFAOYSA-N
XLogP4.90
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 70691910) is [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cc(C(=O)N(C)C)ccn2)cc2cn[nH]c12.
What is the InChIKey of [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is VUDURQVKUZTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-20-14-21(15-24-18-34-36-29(20)24)16-28(27-17-22(8-11-33-27)30(40)37(2)3)43-32(42)38-12-9-25(10-13-38)39-19-23-6-4-5-7-26(23)35-31(39)41/h4-8,11,14-15,17-18,25,28H,9-10,12-13,16,19H2,1-3H3,(H,34,36)(H,35,41).
What are the key properties of [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
[1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 581.68 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylcarbamoyl)-2-pyridinyl]-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70691910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).