N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide

C21H33N5O3S — CID 110237907

IUPACN-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1(C)Cc2nc(N3CCCC3)ncc2C(NC(=O)C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C21H33N5O3S/c1-21(2)12-17(23-19(27)15-6-10-26(11-7-15)30(3,28)29)16-14-22-20(24-18(16)13-21)25-8-4-5-9-25/h14-15,17H,4-13H2,1-3H3,(H,23,27)
InChIKeyZXGVFLMWKSXKIW-UHFFFAOYSA-N
MW435.59 g/mol
LogP1.88
Rot. Bonds4

About N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide

N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 110237907) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID110237907
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC NameN-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCC1(C)Cc2nc(N3CCCC3)ncc2C(NC(=O)C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C21H33N5O3S/c1-21(2)12-17(23-19(27)15-6-10-26(11-7-15)30(3,28)29)16-14-22-20(24-18(16)13-21)25-8-4-5-9-25/h14-15,17H,4-13H2,1-3H3,(H,23,27)
InChIKeyZXGVFLMWKSXKIW-UHFFFAOYSA-N
XLogP1.88
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.88
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-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide (CID 110237907) is N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide is CC1(C)Cc2nc(N3CCCC3)ncc2C(NC(=O)C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZXGVFLMWKSXKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-21(2)12-17(23-19(27)15-6-10-26(11-7-15)30(3,28)29)16-14-22-20(24-18(16)13-21)25-8-4-5-9-25/h14-15,17H,4-13H2,1-3H3,(H,23,27).
What are the key properties of N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(7,7-dimethyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-quinazolin-5-yl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 1.88, 4 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-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 110237907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).