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

C30H30Cl3N3O2 — CID 142155888

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

5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (PubChem CID 142155888) has the molecular formula C30H30Cl3N3O2 and a molecular weight of 570.95 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
• PubChem CID: 142155888
• Molecular Formula: C30H30Cl3N3O2
• Molecular Weight: 570.95 g/mol
• Exact Mass: 569.14
• IUPAC Name: 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
• SMILES: O=C1NCc2c(-c3ccccc3Cl)cc(C3CN(CC4CC4)CC3CCO)cc2N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H30Cl3N3O2/c31-25-5-2-1-4-21(25)22-12-20(24-17-35(15-18-8-9-18)16-19(24)10-11-37)13-28-23(22)14-34-30(38)36(28)29-26(32)6-3-7-27(29)33/h1-7,12-13,18-19,24,37H,8-11,14-17H2,(H,34,38)
• InChIKey: PALPUSCDORTVSV-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (CID 142155888) is 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)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-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(C3CN(CC4CC4)CC3CCO)cc2N1c1c(Cl)cccc1Cl.

What is the InChIKey of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?

The InChIKey is PALPUSCDORTVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3N3O2/c31-25-5-2-1-4-21(25)22-12-20(24-17-35(15-18-8-9-18)16-19(24)10-11-37)13-28-23(22)14-34-30(38)36(28)29-26(32)6-3-7-27(29)33/h1-7,12-13,18-19,24,37H,8-11,14-17H2,(H,34,38).

What are the key properties of 5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-7-[1-(cyclopropylmethyl)-4-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 570.95 g/mol, XLogP of 7.48, 7 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-(2-hydroxyethyl)pyrrolidin-3-yl]-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 142155888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).