4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide

C33H36N8O5 — CID 91350282

IUPAC4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
SMILESO=C(NC(Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCNCC1c1ccncc1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H36N8O5/c42-30(40-16-13-35-19-28(40)22-7-11-34-12-8-22)27(17-21-5-6-26-29(18-21)46-33(45)38-26)37-31(43)39-14-9-24(10-15-39)41-20-23-3-1-2-4-25(23)36-32(41)44/h1-8,11-12,18,24,27-28,35H,9-10,13-17,19-20H2,(H,36,44)(H,37,43)(H,38,45)
InChIKeyLUYAOWACUITOBA-UHFFFAOYSA-N
MW624.70 g/mol
LogP2.82
Rot. Bonds6

About 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide

4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide (PubChem CID 91350282) has the molecular formula C33H36N8O5 and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
PubChem CID91350282
Molecular FormulaC33H36N8O5
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Name4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
SMILESO=C(NC(Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCNCC1c1ccncc1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H36N8O5/c42-30(40-16-13-35-19-28(40)22-7-11-34-12-8-22)27(17-21-5-6-26-29(18-21)46-33(45)38-26)37-31(43)39-14-9-24(10-15-39)41-20-23-3-1-2-4-25(23)36-32(41)44/h1-8,11-12,18,24,27-28,35H,9-10,13-17,19-20H2,(H,36,44)(H,37,43)(H,38,45)
InChIKeyLUYAOWACUITOBA-UHFFFAOYSA-N
XLogP2.82
TPSA155.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide (CID 91350282) is 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide is O=C(NC(Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCNCC1c1ccncc1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is LUYAOWACUITOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O5/c42-30(40-16-13-35-19-28(40)22-7-11-34-12-8-22)27(17-21-5-6-26-29(18-21)46-33(45)38-26)37-31(43)39-14-9-24(10-15-39)41-20-23-3-1-2-4-25(23)36-32(41)44/h1-8,11-12,18,24,27-28,35H,9-10,13-17,19-20H2,(H,36,44)(H,37,43)(H,38,45).
What are the key properties of 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1-(2-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 91350282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).