3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C32H36N6O2 — CID 11191890

IUPAC3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCCc1ccnc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)c1
InChIInChI=1S/C32H36N6O2/c1-3-22-8-11-33-29(17-22)25(15-23-14-21(2)31-26(16-23)19-34-36-31)18-30(39)37-12-9-27(10-13-37)38-20-24-6-4-5-7-28(24)35-32(38)40/h4-8,11,14,16-17,19,25,27H,3,9-10,12-13,15,18,20H2,1-2H3,(H,34,36)(H,35,40)
InChIKeySOARTUYTWPOQMP-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.58
Rot. Bonds7

About 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 11191890) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID11191890
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCCc1ccnc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)c1
InChIInChI=1S/C32H36N6O2/c1-3-22-8-11-33-29(17-22)25(15-23-14-21(2)31-26(16-23)19-34-36-31)18-30(39)37-12-9-27(10-13-37)38-20-24-6-4-5-7-28(24)35-32(38)40/h4-8,11,14,16-17,19,25,27H,3,9-10,12-13,15,18,20H2,1-2H3,(H,34,36)(H,35,40)
InChIKeySOARTUYTWPOQMP-UHFFFAOYSA-N
XLogP5.58
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 11191890) is 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is CCc1ccnc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)c1.
What is the InChIKey of 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is SOARTUYTWPOQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-3-22-8-11-33-29(17-22)25(15-23-14-21(2)31-26(16-23)19-34-36-31)18-30(39)37-12-9-27(10-13-37)38-20-24-6-4-5-7-28(24)35-32(38)40/h4-8,11,14,16-17,19,25,27H,3,9-10,12-13,15,18,20H2,1-2H3,(H,34,36)(H,35,40).
What are the key properties of 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 536.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-ethyl-2-pyridinyl)-4-(7-methyl-1H-indazol-5-yl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 11191890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).