N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide

C27H35N5O4 — CID 55522180

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C27H35N5O4/c1-35-24-17-22-23(18-25(24)36-2)29-20-32(27(22)34)11-6-9-26(33)28-10-12-30-13-15-31(16-14-30)19-21-7-4-3-5-8-21/h3-5,7-8,17-18,20H,6,9-16,19H2,1-2H3,(H,28,33)
InChIKeyOODVWVPXXDZECF-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.13
Rot. Bonds11

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide (PubChem CID 55522180) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
PubChem CID55522180
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C27H35N5O4/c1-35-24-17-22-23(18-25(24)36-2)29-20-32(27(22)34)11-6-9-26(33)28-10-12-30-13-15-31(16-14-30)19-21-7-4-3-5-8-21/h3-5,7-8,17-18,20H,6,9-16,19H2,1-2H3,(H,28,33)
InChIKeyOODVWVPXXDZECF-UHFFFAOYSA-N
XLogP2.13
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide with MolForge

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Related Compounds

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 55455013
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39035249
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 45493036
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2-diphenylethyl)butanamide
CID 46461895
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 55908483
N-[2-(4-tert-butylphenyl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46442118
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
CID 46477188
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)butanamide
CID 46657700
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]butanamide
CID 46666783
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide (CID 55522180) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide is COc1cc2ncn(CCCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
The InChIKey is OODVWVPXXDZECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-35-24-17-22-23(18-25(24)36-2)29-20-32(27(22)34)11-6-9-26(33)28-10-12-30-13-15-31(16-14-30)19-21-7-4-3-5-8-21/h3-5,7-8,17-18,20H,6,9-16,19H2,1-2H3,(H,28,33).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide has a molecular weight of 493.61 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide is sourced from PubChem (CID 55522180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).