(1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone

C48H55F3N8O6 — CID 53245063

About (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone

(1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 53245063) has the molecular formula C48H55F3N8O6 and a molecular weight of 897.01 g/mol. Its IUPAC name is (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone
• PubChem CID: 53245063
• Molecular Formula: C48H55F3N8O6
• Molecular Weight: 897.01 g/mol
• Exact Mass: 896.42
• IUPAC Name: (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone
• SMILES: CC(N)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)N2C(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C48H55F3N8O6/c1-28(52)40-45(64)58-24-10-7-15-39(58)44(63)59-37(30-11-3-2-4-12-30)20-21-38(59)43(62)54-35(25-29-16-18-32(19-17-29)48(49,50)51)42(61)57-47(22-8-9-23-47)46(65)55-36(41(60)56-40)26-31-27-53-34-14-6-5-13-33(31)34/h2-6,11-14,16-19,27-28,35-40,53H,7-10,15,20-26,52H2,1H3,(H,54,62)(H,55,65)(H,56,60)(H,57,61)/t28?,35-,36-,37-,38-,39+,40-/m0/s1
• InChIKey: YFPLQRVCQWGYTD-LTUNPGNNSA-N
• XLogP: 4.33
• TPSA: 198.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.01
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone (CID 53245063) is (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone is CC(N)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H]2CC[C@@H](c3ccccc3)N2C(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is YFPLQRVCQWGYTD-LTUNPGNNSA-N. The full InChI is InChI=1S/C48H55F3N8O6/c1-28(52)40-45(64)58-24-10-7-15-39(58)44(63)59-37(30-11-3-2-4-12-30)20-21-38(59)43(62)54-35(25-29-16-18-32(19-17-29)48(49,50)51)42(61)57-47(22-8-9-23-47)46(65)55-36(41(60)56-40)26-31-27-53-34-14-6-5-13-33(31)34/h2-6,11-14,16-19,27-28,35-40,53H,7-10,15,20-26,52H2,1H3,(H,54,62)(H,55,65)(H,56,60)(H,57,61)/t28?,35-,36-,37-,38-,39+,40-/m0/s1.

What are the key properties of (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone?

(1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 897.01 g/mol, XLogP of 4.33, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7S,10S,16S,19S)-19-(1-aminoethyl)-16-(1H-indol-3-ylmethyl)-4-phenyl-10-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,9,12,15,18,21-hexazatricyclo[19.4.0.03,7]pentacosane-13,1'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53245063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).