N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide

C22H30N4O4S — CID 45176431

IUPACN-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCCC2C(=O)NCC2(O)CCCCC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C22H30N4O4S/c1-15-17-9-8-16(31(2,29)30)13-18(17)25-21(24-15)26-12-6-7-19(26)20(27)23-14-22(28)10-4-3-5-11-22/h8-9,13,19,28H,3-7,10-12,14H2,1-2H3,(H,23,27)
InChIKeyYBHFPCLVVOSJRK-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.12
Rot. Bonds5

About N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide

N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 45176431) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
PubChem CID45176431
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCCC2C(=O)NCC2(O)CCCCC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C22H30N4O4S/c1-15-17-9-8-16(31(2,29)30)13-18(17)25-21(24-15)26-12-6-7-19(26)20(27)23-14-22(28)10-4-3-5-11-22/h8-9,13,19,28H,3-7,10-12,14H2,1-2H3,(H,23,27)
InChIKeyYBHFPCLVVOSJRK-UHFFFAOYSA-N
XLogP2.12
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide (CID 45176431) is N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide is Cc1nc(N2CCCC2C(=O)NCC2(O)CCCCC2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YBHFPCLVVOSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-15-17-9-8-16(31(2,29)30)13-18(17)25-21(24-15)26-12-6-7-19(26)20(27)23-14-22(28)10-4-3-5-11-22/h8-9,13,19,28H,3-7,10-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide?
N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45176431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).