(3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

C45H51ClF3N7O6 — CID 53232507

About (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 53232507) has the molecular formula C45H51ClF3N7O6 and a molecular weight of 878.39 g/mol. Its IUPAC name is (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• PubChem CID: 53232507
• Molecular Formula: C45H51ClF3N7O6
• Molecular Weight: 878.39 g/mol
• Exact Mass: 877.35
• IUPAC Name: (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• SMILES: NCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2C(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C45H51ClF3N7O6/c46-32-16-12-28(13-17-32)23-34-38(57)51-33(18-21-50)41(60)55-22-6-9-36(55)42(61)56-26-30(29-7-2-1-3-8-29)25-37(56)40(59)52-35(24-27-10-14-31(15-11-27)45(47,48)49)39(58)54-44(43(62)53-34)19-4-5-20-44/h1-3,7-8,10-17,30,33-37H,4-6,9,18-26,50H2,(H,51,57)(H,52,59)(H,53,62)(H,54,58)/t30-,33-,34-,35-,36+,37+/m0/s1
• InChIKey: IOQCNGHDOYPJRH-GTZWJRBTSA-N
• XLogP: 3.77
• TPSA: 183.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	878.39
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (CID 53232507) is (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is NCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2C(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is IOQCNGHDOYPJRH-GTZWJRBTSA-N. The full InChI is InChI=1S/C45H51ClF3N7O6/c46-32-16-12-28(13-17-32)23-34-38(57)51-33(18-21-50)41(60)55-22-6-9-36(55)42(61)56-26-30(29-7-2-1-3-8-29)25-37(56)40(59)52-35(24-27-10-14-31(15-11-27)45(47,48)49)39(58)54-44(43(62)53-34)19-4-5-20-44/h1-3,7-8,10-17,30,33-37H,4-6,9,18-26,50H2,(H,51,57)(H,52,59)(H,53,62)(H,54,58)/t30-,33-,34-,35-,36+,37+/m0/s1.

What are the key properties of (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

(3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 878.39 g/mol, XLogP of 3.77, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21R,23R)-9-(2-aminoethyl)-12-[(4-chlorophenyl)methyl]-23-phenyl-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53232507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).