N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide

C28H36N4O4 — CID 71227071

IUPACN-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide
SMILESCOc1ccc(C(=O)C2CCN(CC(=O)N(CC3CC3)CC3NC(=O)C4CC=CC=C4N3)CC2)cc1
InChIInChI=1S/C28H36N4O4/c1-36-22-10-8-20(9-11-22)27(34)21-12-14-31(15-13-21)18-26(33)32(16-19-6-7-19)17-25-29-24-5-3-2-4-23(24)28(35)30-25/h2-3,5,8-11,19,21,23,25,29H,4,6-7,12-18H2,1H3,(H,30,35)
InChIKeyVYSJZUTZXKUGAU-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.33
Rot. Bonds9

About N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide

N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide (PubChem CID 71227071) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide
PubChem CID71227071
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC NameN-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide
SMILESCOc1ccc(C(=O)C2CCN(CC(=O)N(CC3CC3)CC3NC(=O)C4CC=CC=C4N3)CC2)cc1
InChIInChI=1S/C28H36N4O4/c1-36-22-10-8-20(9-11-22)27(34)21-12-14-31(15-13-21)18-26(33)32(16-19-6-7-19)17-25-29-24-5-3-2-4-23(24)28(35)30-25/h2-3,5,8-11,19,21,23,25,29H,4,6-7,12-18H2,1H3,(H,30,35)
InChIKeyVYSJZUTZXKUGAU-UHFFFAOYSA-N
XLogP2.33
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 26042498
4-[[2-[4-(4-methoxybenzoyl)piperidin-1-yl]acetyl]amino]benzamide
CID 16605975
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 55500827
N-[4-(dimethylsulfamoyl)phenyl]-2-[4-(4-methoxybenzoyl)piperidin-1-yl]acetamide
CID 16605979
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[4-(4-methoxybenzoyl)piperidin-1-yl]acetamide
CID 26042056
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
N-(2,4-dimethoxyphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]acetamide
CID 24762127
2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-prop-2-ynylacetamide
CID 121494176
N-(cyclopropylmethyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]piperidin-1-yl]-N-[(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-2-yl)methyl]acetamide
CID 137090888
2-[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]acetonitrile
CID 89375796
[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 134093506
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(8-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-yl)methyl]acetamide
CID 71227412

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide (CID 71227071) is N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide is COc1ccc(C(=O)C2CCN(CC(=O)N(CC3CC3)CC3NC(=O)C4CC=CC=C4N3)CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide?
The InChIKey is VYSJZUTZXKUGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-36-22-10-8-20(9-11-22)27(34)21-12-14-31(15-13-21)18-26(33)32(16-19-6-7-19)17-25-29-24-5-3-2-4-23(24)28(35)30-25/h2-3,5,8-11,19,21,23,25,29H,4,6-7,12-18H2,1H3,(H,30,35).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide?
N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-2,3,4a,5-tetrahydro-1H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 71227071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).