N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide

C19H24N4O4S — CID 146040923

IUPACN-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@H]3CCC[C@H]4CN(S(C)(=O)=O)C[C@H]43)ccc2c1=O
InChIInChI=1S/C19H24N4O4S/c1-22-11-20-17-8-12(6-7-14(17)19(22)25)18(24)21-16-5-3-4-13-9-23(10-15(13)16)28(2,26)27/h6-8,11,13,15-16H,3-5,9-10H2,1-2H3,(H,21,24)/t13-,15+,16-/m0/s1
InChIKeyYXSMYNDDFAKHMJ-IMJJTQAJSA-N
MW404.49 g/mol
LogP0.72
Rot. Bonds3

About N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide

N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 146040923) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID146040923
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
SMILESCn1cnc2cc(C(=O)N[C@H]3CCC[C@H]4CN(S(C)(=O)=O)C[C@H]43)ccc2c1=O
InChIInChI=1S/C19H24N4O4S/c1-22-11-20-17-8-12(6-7-14(17)19(22)25)18(24)21-16-5-3-4-13-9-23(10-15(13)16)28(2,26)27/h6-8,11,13,15-16H,3-5,9-10H2,1-2H3,(H,21,24)/t13-,15+,16-/m0/s1
InChIKeyYXSMYNDDFAKHMJ-IMJJTQAJSA-N
XLogP0.72
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide (CID 146040923) is N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide is Cn1cnc2cc(C(=O)N[C@H]3CCC[C@H]4CN(S(C)(=O)=O)C[C@H]43)ccc2c1=O.
What is the InChIKey of N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is YXSMYNDDFAKHMJ-IMJJTQAJSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-22-11-20-17-8-12(6-7-14(17)19(22)25)18(24)21-16-5-3-4-13-9-23(10-15(13)16)28(2,26)27/h6-8,11,13,15-16H,3-5,9-10H2,1-2H3,(H,21,24)/t13-,15+,16-/m0/s1.
What are the key properties of N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide?
N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aR)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-3-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 146040923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).