N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide

C22H26N4O3 — CID 110237898

IUPACN-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)Cc2nc(N3CCCC3)ncc2C(NC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H26N4O3/c1-22(2)10-16(24-20(27)14-5-6-18-19(9-14)29-13-28-18)15-12-23-21(25-17(15)11-22)26-7-3-4-8-26/h5-6,9,12,16H,3-4,7-8,10-11,13H2,1-2H3,(H,24,27)
InChIKeyQEBADSHZTHSTDM-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.25
Rot. Bonds3

About N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide

N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 110237898) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID110237898
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)Cc2nc(N3CCCC3)ncc2C(NC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H26N4O3/c1-22(2)10-16(24-20(27)14-5-6-18-19(9-14)29-13-28-18)15-12-23-21(25-17(15)11-22)26-7-3-4-8-26/h5-6,9,12,16H,3-4,7-8,10-11,13H2,1-2H3,(H,24,27)
InChIKeyQEBADSHZTHSTDM-UHFFFAOYSA-N
XLogP3.25
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide (CID 110237898) is N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide is CC1(C)Cc2nc(N3CCCC3)ncc2C(NC(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is QEBADSHZTHSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2)10-16(24-20(27)14-5-6-18-19(9-14)29-13-28-18)15-12-23-21(25-17(15)11-22)26-7-3-4-8-26/h5-6,9,12,16H,3-4,7-8,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide?
N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110237898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).