2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C27H30N4O5 — CID 136869752

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)CC2CCCO2)cc1
InChIInChI=1S/C27H30N4O5/c1-18(28-25(32)14-11-19-9-12-20(35-2)13-10-19)27(34)31(16-21-6-5-15-36-21)17-24-29-23-8-4-3-7-22(23)26(33)30-24/h3-4,7-14,18,21H,5-6,15-17H2,1-2H3,(H,28,32)(H,29,30,33)/b14-11+
InChIKeyZJGPARQWAKBIFM-SDNWHVSQSA-N
MW490.56 g/mol
LogP2.66
Rot. Bonds9

About 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 136869752) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
PubChem CID136869752
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)CC2CCCO2)cc1
InChIInChI=1S/C27H30N4O5/c1-18(28-25(32)14-11-19-9-12-20(35-2)13-10-19)27(34)31(16-21-6-5-15-36-21)17-24-29-23-8-4-3-7-22(23)26(33)30-24/h3-4,7-14,18,21H,5-6,15-17H2,1-2H3,(H,28,32)(H,29,30,33)/b14-11+
InChIKeyZJGPARQWAKBIFM-SDNWHVSQSA-N
XLogP2.66
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891643
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136869754
2-(6-methoxy-1-benzofuran-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136772350
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
CID 135958561
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215
2-(4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135891120
3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
CID 135920659
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789311
2-[[oxolan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]-3H-quinazolin-4-one
CID 135928644

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 136869752) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)CC2CCCO2)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The InChIKey is ZJGPARQWAKBIFM-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18(28-25(32)14-11-19-9-12-20(35-2)13-10-19)27(34)31(16-21-6-5-15-36-21)17-24-29-23-8-4-3-7-22(23)26(33)30-24/h3-4,7-14,18,21H,5-6,15-17H2,1-2H3,(H,28,32)(H,29,30,33)/b14-11+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 490.56 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 136869752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).