1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide

C25H30N4O3S — CID 45168013

IUPAC1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCCC2C(=O)NCC2CC3C=CC2C32CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C25H30N4O3S/c1-15-19-7-6-18(33(2,31)32)13-21(19)28-24(27-15)29-11-3-4-22(29)23(30)26-14-16-12-17-5-8-20(16)25(17)9-10-25/h5-8,13,16-17,20,22H,3-4,9-12,14H2,1-2H3,(H,26,30)
InChIKeyJOWPSBRAFBQQNJ-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.03
Rot. Bonds5

About 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide

1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 45168013) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID45168013
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCCC2C(=O)NCC2CC3C=CC2C32CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C25H30N4O3S/c1-15-19-7-6-18(33(2,31)32)13-21(19)28-24(27-15)29-11-3-4-22(29)23(30)26-14-16-12-17-5-8-20(16)25(17)9-10-25/h5-8,13,16-17,20,22H,3-4,9-12,14H2,1-2H3,(H,26,30)
InChIKeyJOWPSBRAFBQQNJ-UHFFFAOYSA-N
XLogP3.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide (CID 45168013) is 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1nc(N2CCCC2C(=O)NCC2CC3C=CC2C32CC2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is JOWPSBRAFBQQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-15-19-7-6-18(33(2,31)32)13-21(19)28-24(27-15)29-11-3-4-22(29)23(30)26-14-16-12-17-5-8-20(16)25(17)9-10-25/h5-8,13,16-17,20,22H,3-4,9-12,14H2,1-2H3,(H,26,30).
What are the key properties of 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide?
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45168013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).