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

C36H43N7O2 — CID 11192748

IUPAC3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CN3CCCCC3)cn2)cc2cn[nH]c12
InChIInChI=1S/C36H43N7O2/c1-25-17-27(19-30-22-38-40-35(25)30)18-29(32-10-9-26(21-37-32)23-41-13-5-2-6-14-41)20-34(44)42-15-11-31(12-16-42)43-24-28-7-3-4-8-33(28)39-36(43)45/h3-4,7-10,17,19,21-22,29,31H,2,5-6,11-16,18,20,23-24H2,1H3,(H,38,40)(H,39,45)
InChIKeyVCAWQPVISZKOIS-UHFFFAOYSA-N
MW605.79 g/mol
LogP6.01
Rot. Bonds8

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

3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 11192748) has the molecular formula C36H43N7O2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID11192748
Molecular FormulaC36H43N7O2
Molecular Weight605.79 g/mol
Exact Mass605.35
IUPAC Name3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESCc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CN3CCCCC3)cn2)cc2cn[nH]c12
InChIInChI=1S/C36H43N7O2/c1-25-17-27(19-30-22-38-40-35(25)30)18-29(32-10-9-26(21-37-32)23-41-13-5-2-6-14-41)20-34(44)42-15-11-31(12-16-42)43-24-28-7-3-4-8-33(28)39-36(43)45/h3-4,7-10,17,19,21-22,29,31H,2,5-6,11-16,18,20,23-24H2,1H3,(H,38,40)(H,39,45)
InChIKeyVCAWQPVISZKOIS-UHFFFAOYSA-N
XLogP6.01
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 11192748) is 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Cc1cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CN3CCCCC3)cn2)cc2cn[nH]c12.
What is the InChIKey of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is VCAWQPVISZKOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O2/c1-25-17-27(19-30-22-38-40-35(25)30)18-29(32-10-9-26(21-37-32)23-41-13-5-2-6-14-41)20-34(44)42-15-11-31(12-16-42)43-24-28-7-3-4-8-33(28)39-36(43)45/h3-4,7-10,17,19,21-22,29,31H,2,5-6,11-16,18,20,23-24H2,1H3,(H,38,40)(H,39,45).
What are the key properties of 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 605.79 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-[5-(piperidin-1-ylmethyl)-2-pyridinyl]butanoyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 11192748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).