3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide

C29H37N5O4 — CID 138506187

IUPAC3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN(C)C)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H37N5O4/c1-21(22-7-5-4-6-8-22)17-27(36)33-15-12-29(38,13-16-33)19-34-20-30-25-18-23(9-10-24(25)28(34)37)31-26(35)11-14-32(2)3/h4-10,18,20-21,38H,11-17,19H2,1-3H3,(H,31,35)/t21-/m1/s1
InChIKeyVCWKVYPZWOOKGB-OAQYLSRUSA-N
MW519.65 g/mol
LogP2.83
Rot. Bonds9

About 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide

3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide (PubChem CID 138506187) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
PubChem CID138506187
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN(C)C)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H37N5O4/c1-21(22-7-5-4-6-8-22)17-27(36)33-15-12-29(38,13-16-33)19-34-20-30-25-18-23(9-10-24(25)28(34)37)31-26(35)11-14-32(2)3/h4-10,18,20-21,38H,11-17,19H2,1-3H3,(H,31,35)/t21-/m1/s1
InChIKeyVCWKVYPZWOOKGB-OAQYLSRUSA-N
XLogP2.83
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide (CID 138506187) is 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN(C)C)ccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
The InChIKey is VCWKVYPZWOOKGB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-21(22-7-5-4-6-8-22)17-27(36)33-15-12-29(38,13-16-33)19-34-20-30-25-18-23(9-10-24(25)28(34)37)31-26(35)11-14-32(2)3/h4-10,18,20-21,38H,11-17,19H2,1-3H3,(H,31,35)/t21-/m1/s1.
What are the key properties of 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide has a molecular weight of 519.65 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide is sourced from PubChem (CID 138506187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).