[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C22H25N5O6 — CID 55562250

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OCC(=O)N(CCC#N)CCC#N)c(=O)c2cc1OC
InChIInChI=1S/C22H25N5O6/c1-31-18-12-16-17(13-19(18)32-2)25-15-27(22(16)30)9-3-6-21(29)33-14-20(28)26(10-4-7-23)11-5-8-24/h12-13,15H,3-6,9-11,14H2,1-2H3
InChIKeyOVNDHDNYKXAVLR-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.39
Rot. Bonds12

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 55562250) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID55562250
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OCC(=O)N(CCC#N)CCC#N)c(=O)c2cc1OC
InChIInChI=1S/C22H25N5O6/c1-31-18-12-16-17(13-19(18)32-2)25-15-27(22(16)30)9-3-6-21(29)33-14-20(28)26(10-4-7-23)11-5-8-24/h12-13,15H,3-6,9-11,14H2,1-2H3
InChIKeyOVNDHDNYKXAVLR-UHFFFAOYSA-N
XLogP1.39
TPSA147.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate with MolForge

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471286
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471770
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
2-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl-propan-2-ylamino]acetic acid
CID 120581059
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 46685244
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55539580
ethyl 4-(5-amino-6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 10735519
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylbutanamide
CID 46470686
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471463

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 55562250) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is COc1cc2ncn(CCCC(=O)OCC(=O)N(CCC#N)CCC#N)c(=O)c2cc1OC.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is OVNDHDNYKXAVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-31-18-12-16-17(13-19(18)32-2)25-15-27(22(16)30)9-3-6-21(29)33-14-20(28)26(10-4-7-23)11-5-8-24/h12-13,15H,3-6,9-11,14H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 455.47 g/mol, XLogP of 1.39, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 55562250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).