5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

C29H28Cl3N3O2 — CID 23532821

IUPAC5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(C3CN(CC4CC4)CC3CO)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H28Cl3N3O2/c30-24-5-2-1-4-20(24)21-10-18(23-15-34(13-17-8-9-17)14-19(23)16-36)11-27-22(21)12-33-29(37)35(27)28-25(31)6-3-7-26(28)32/h1-7,10-11,17,19,23,36H,8-9,12-16H2,(H,33,37)
InChIKeyIIHGDCNQAACJTP-UHFFFAOYSA-N
MW556.92 g/mol
LogP7.09
Rot. Bonds6

About 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (PubChem CID 23532821) has the molecular formula C29H28Cl3N3O2 and a molecular weight of 556.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
PubChem CID23532821
Molecular FormulaC29H28Cl3N3O2
Molecular Weight556.92 g/mol
Exact Mass555.12
IUPAC Name5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(C3CN(CC4CC4)CC3CO)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H28Cl3N3O2/c30-24-5-2-1-4-20(24)21-10-18(23-15-34(13-17-8-9-17)14-19(23)16-36)11-27-22(21)12-33-29(37)35(27)28-25(31)6-3-7-26(28)32/h1-7,10-11,17,19,23,36H,8-9,12-16H2,(H,33,37)
InChIKeyIIHGDCNQAACJTP-UHFFFAOYSA-N
XLogP7.09
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (CID 23532821) is 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(C3CN(CC4CC4)CC3CO)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is IIHGDCNQAACJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl3N3O2/c30-24-5-2-1-4-20(24)21-10-18(23-15-34(13-17-8-9-17)14-19(23)16-36)11-27-22(21)12-33-29(37)35(27)28-25(31)6-3-7-26(28)32/h1-7,10-11,17,19,23,36H,8-9,12-16H2,(H,33,37).
What are the key properties of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 556.92 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).