7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one

C27H34N4O3 — CID 176578145

IUPAC7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCN)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C27H34N4O3/c1-20(22-7-3-2-4-8-22)16-25(32)30-14-11-27(34,12-15-30)18-31-19-29-24-17-21(6-5-13-28)9-10-23(24)26(31)33/h2-4,7-10,17,19-20,34H,5-6,11-16,18,28H2,1H3/t20-/m1/s1
InChIKeyTXMMNZBQTISKBZ-HXUWFJFHSA-N
MW462.59 g/mol
LogP2.84
Rot. Bonds8

About 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one

7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 176578145) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID176578145
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCN)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C27H34N4O3/c1-20(22-7-3-2-4-8-22)16-25(32)30-14-11-27(34,12-15-30)18-31-19-29-24-17-21(6-5-13-28)9-10-23(24)26(31)33/h2-4,7-10,17,19-20,34H,5-6,11-16,18,28H2,1H3/t20-/m1/s1
InChIKeyTXMMNZBQTISKBZ-HXUWFJFHSA-N
XLogP2.84
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 122445058
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-8-yl]acetamide
CID 138512912
3-[4-(aminomethyl)phenyl]-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 156775171
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1R)-1-phenylethyl]piperidine-1-carboxamide
CID 155263347
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 138513046
5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
CID 159802069
7-bromo-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 131750081
N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
CID 139414767
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one (CID 176578145) is 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(CCCN)ccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is TXMMNZBQTISKBZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-20(22-7-3-2-4-8-22)16-25(32)30-14-11-27(34,12-15-30)18-31-19-29-24-17-21(6-5-13-28)9-10-23(24)26(31)33/h2-4,7-10,17,19-20,34H,5-6,11-16,18,28H2,1H3/t20-/m1/s1.
What are the key properties of 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 462.59 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 176578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).