N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide

C54H54N8O9S — CID 163602928

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21.O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1
InChIInChI=1S/C28H24N4O5.C26H30N4O4S/c29-15-20-6-1-2-7-21(20)17-32-23-9-4-3-8-22(23)27(34)31(28(32)35)13-5-10-26(33)30-16-19-11-12-24-25(14-19)37-18-36-24;31-23(27-16-19-8-2-1-3-9-19)13-6-14-30-25(33)21-11-4-5-12-22(21)29-26(30)35-18-24(32)28-17-20-10-7-15-34-20/h1-4,6-9,11-12,14H,5,10,13,16-18H2,(H,30,33);1-5,8-9,11-12,20H,6-7,10,13-18H2,(H,27,31)(H,28,32)
InChIKeyGZFQSNQSAFASKR-UHFFFAOYSA-N
MW991.14 g/mol
LogP5.79
Rot. Bonds19

About N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide (PubChem CID 163602928) has the molecular formula C54H54N8O9S and a molecular weight of 991.14 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide
PubChem CID163602928
Molecular FormulaC54H54N8O9S
Molecular Weight991.14 g/mol
Exact Mass990.37
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21.O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1
InChIInChI=1S/C28H24N4O5.C26H30N4O4S/c29-15-20-6-1-2-7-21(20)17-32-23-9-4-3-8-22(23)27(34)31(28(32)35)13-5-10-26(33)30-16-19-11-12-24-25(14-19)37-18-36-24;31-23(27-16-19-8-2-1-3-9-19)13-6-14-30-25(33)21-11-4-5-12-22(21)29-26(30)35-18-24(32)28-17-20-10-7-15-34-20/h1-4,6-9,11-12,14H,5,10,13,16-18H2,(H,30,33);1-5,8-9,11-12,20H,6-7,10,13-18H2,(H,27,31)(H,28,32)
InChIKeyGZFQSNQSAFASKR-UHFFFAOYSA-N
XLogP5.79
TPSA217.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.14
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 98359903
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 15989330
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
CID 22589599
N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 46370015
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
N-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40855718
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide (CID 163602928) is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide is N#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21.O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide?
The InChIKey is GZFQSNQSAFASKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5.C26H30N4O4S/c29-15-20-6-1-2-7-21(20)17-32-23-9-4-3-8-22(23)27(34)31(28(32)35)13-5-10-26(33)30-16-19-11-12-24-25(14-19)37-18-36-24;31-23(27-16-19-8-2-1-3-9-19)13-6-14-30-25(33)21-11-4-5-12-22(21)29-26(30)35-18-24(32)28-17-20-10-7-15-34-20/h1-4,6-9,11-12,14H,5,10,13,16-18H2,(H,30,33);1-5,8-9,11-12,20H,6-7,10,13-18H2,(H,27,31)(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide has a molecular weight of 991.14 g/mol, XLogP of 5.79, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide;N-benzyl-4-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]butanamide is sourced from PubChem (CID 163602928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).