(2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

C31H37Cl2N5O3 — CID 22945647

About (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione

(2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 22945647) has the molecular formula C31H37Cl2N5O3 and a molecular weight of 598.58 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 22945647
• Molecular Formula: C31H37Cl2N5O3
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.23
• IUPAC Name: (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CCC2(C1)CN(C(=O)[C@@H](CC(=O)N1CCC(N3Cc4ccccc4NC3=O)CC1)Cc1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C31H37Cl2N5O3/c1-35-13-10-31(18-35)19-37(20-31)29(40)23(14-21-6-7-25(32)26(33)15-21)16-28(39)36-11-8-24(9-12-36)38-17-22-4-2-3-5-27(22)34-30(38)41/h2-7,15,23-24H,8-14,16-20H2,1H3,(H,34,41)/t23-/m1/s1
• InChIKey: VNWYRMZUKUDKII-HSZRJFAPSA-N
• XLogP: 4.74
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 22945647) is (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is CN1CCC2(C1)CN(C(=O)[C@@H](CC(=O)N1CCC(N3Cc4ccccc4NC3=O)CC1)Cc1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is VNWYRMZUKUDKII-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37Cl2N5O3/c1-35-13-10-31(18-35)19-37(20-31)29(40)23(14-21-6-7-25(32)26(33)15-21)16-28(39)36-11-8-24(9-12-36)38-17-22-4-2-3-5-27(22)34-30(38)41/h2-7,15,23-24H,8-14,16-20H2,1H3,(H,34,41)/t23-/m1/s1.

What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 598.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3,4-dichlorophenyl)methyl]-1-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 22945647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).