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

C31H34N6O2 — CID 11785754

IUPAC3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1ccc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)nc1
InChIInChI=1S/C31H34N6O2/c1-20-7-8-27(32-17-20)24(14-22-13-21(2)30-25(15-22)18-33-35-30)16-29(38)36-11-9-26(10-12-36)37-19-23-5-3-4-6-28(23)34-31(37)39/h3-8,13,15,17-18,24,26H,9-12,14,16,19H2,1-2H3,(H,33,35)(H,34,39)
InChIKeyBFYVDPGLTOOFNJ-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.33
Rot. Bonds6

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

3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 11785754) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID11785754
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1ccc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)nc1
InChIInChI=1S/C31H34N6O2/c1-20-7-8-27(32-17-20)24(14-22-13-21(2)30-25(15-22)18-33-35-30)16-29(38)36-11-9-26(10-12-36)37-19-23-5-3-4-6-28(23)34-31(37)39/h3-8,13,15,17-18,24,26H,9-12,14,16,19H2,1-2H3,(H,33,35)(H,34,39)
InChIKeyBFYVDPGLTOOFNJ-UHFFFAOYSA-N
XLogP5.33
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Zavegepant
CID 53472683
Ko-947
CID 136653617
Bms-694153
CID 44593666
Zavegepant hydrochloride
CID 134819878
N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458694
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381061
(+/-)-4-(2-Oxo-1,4-dihydro-2H-quinazolin-3-yl)-piperidine-1-carboxylic acid [2-[1,4']bipiperidinyl-1'-yl-1-(7-methyl-1H-indazol-5-ylmethyl)-2-oxo-ethyl]-amide
CID 10077700
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 10416497
N-[3-(7-ethyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10416713
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)-3-(7-propan-2-yl-1H-indazol-5-yl)propan-2-yl]piperidine-1-carboxamide
CID 11158071
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 11169454
(+/-)-N-(1-(6-Bromopyridin-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11215446

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 11785754) is 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1ccc(C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)Cc2cc(C)c3[nH]ncc3c2)nc1.
What is the InChIKey of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is BFYVDPGLTOOFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-20-7-8-27(32-17-20)24(14-22-13-21(2)30-25(15-22)18-33-35-30)16-29(38)36-11-9-26(10-12-36)37-19-23-5-3-4-6-28(23)34-31(37)39/h3-8,13,15,17-18,24,26H,9-12,14,16,19H2,1-2H3,(H,33,35)(H,34,39).
What are the key properties of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 522.65 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-(5-methyl-2-pyridinyl)butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 11785754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).