1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C28H39N5O4 — CID 167997962

IUPAC1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCC3C(=O)N(CCc4ccccc4)C(=O)NC3C2)CC1
InChIInChI=1S/C28H39N5O4/c29-26(36)28(32-14-5-2-6-15-32)12-17-31(18-13-28)24(34)21-9-10-22-23(19-21)30-27(37)33(25(22)35)16-11-20-7-3-1-4-8-20/h1,3-4,7-8,21-23H,2,5-6,9-19H2,(H2,29,36)(H,30,37)
InChIKeyFREUGMFNOFWLSX-UHFFFAOYSA-N
MW509.65 g/mol
LogP1.90
Rot. Bonds6

About 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 167997962) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID167997962
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCC3C(=O)N(CCc4ccccc4)C(=O)NC3C2)CC1
InChIInChI=1S/C28H39N5O4/c29-26(36)28(32-14-5-2-6-15-32)12-17-31(18-13-28)24(34)21-9-10-22-23(19-21)30-27(37)33(25(22)35)16-11-20-7-3-1-4-8-20/h1,3-4,7-8,21-23H,2,5-6,9-19H2,(H2,29,36)(H,30,37)
InChIKeyFREUGMFNOFWLSX-UHFFFAOYSA-N
XLogP1.90
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide
CID 73217128
1-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 2884731
2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 167998629
7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78315540
3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78325159
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78313128
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
2-(cyclobutanecarbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45238173
2-(2-phenylethyl)-7-(1-piperidin-1-ylcyclohexanecarbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175641271
7-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118577
7-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118576

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 167997962) is 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCC3C(=O)N(CCc4ccccc4)C(=O)NC3C2)CC1.
What is the InChIKey of 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is FREUGMFNOFWLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c29-26(36)28(32-14-5-2-6-15-32)12-17-31(18-13-28)24(34)21-9-10-22-23(19-21)30-27(37)33(25(22)35)16-11-20-7-3-1-4-8-20/h1,3-4,7-8,21-23H,2,5-6,9-19H2,(H2,29,36)(H,30,37).
What are the key properties of 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 167997962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).