ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

C36H52N6O4 — CID 142552025

IUPACethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC.CC(C)C(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C34H46N6O4.C2H6/c1-25(2)29(26-7-5-4-6-8-26)22-32(42)39-15-12-34(44,13-16-39)23-40-24-35-30-21-27(9-10-28(30)33(40)43)36-31(41)11-14-38-19-17-37(3)18-20-38;1-2/h4-10,21,24-25,29,44H,11-20,22-23H2,1-3H3,(H,36,41);1-2H3
InChIKeyWRCCVNZCYCWFDP-UHFFFAOYSA-N
MW632.85 g/mol
LogP4.18
Rot. Bonds10

About ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 142552025) has the molecular formula C36H52N6O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Nameethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID142552025
Molecular FormulaC36H52N6O4
Molecular Weight632.85 g/mol
Exact Mass632.41
IUPAC Nameethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC.CC(C)C(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C34H46N6O4.C2H6/c1-25(2)29(26-7-5-4-6-8-26)22-32(42)39-15-12-34(44,13-16-39)23-40-24-35-30-21-27(9-10-28(30)33(40)43)36-31(41)11-14-38-19-17-37(3)18-20-38;1-2/h4-10,21,24-25,29,44H,11-20,22-23H2,1-3H3,(H,36,41);1-2H3
InChIKeyWRCCVNZCYCWFDP-UHFFFAOYSA-N
XLogP4.18
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 142552025) is ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is CC.CC(C)C(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is WRCCVNZCYCWFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O4.C2H6/c1-25(2)29(26-7-5-4-6-8-26)22-32(42)39-15-12-34(44,13-16-39)23-40-24-35-30-21-27(9-10-28(30)33(40)43)36-31(41)11-14-38-19-17-37(3)18-20-38;1-2/h4-10,21,24-25,29,44H,11-20,22-23H2,1-3H3,(H,36,41);1-2H3.
What are the key properties of ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide?
ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 632.85 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[[4-hydroxy-1-(4-methyl-3-phenylpentanoyl)piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 142552025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).