(2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride

C52H60Cl3N7O6 — CID 146584693

About (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride

(2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride (PubChem CID 146584693) has the molecular formula C52H60Cl3N7O6 and a molecular weight of 985.45 g/mol. Its IUPAC name is (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride.

Molecular Properties

• Compound Name: (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride
• PubChem CID: 146584693
• Molecular Formula: C52H60Cl3N7O6
• Molecular Weight: 985.45 g/mol
• Exact Mass: 983.37
• IUPAC Name: (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride
• SMILES: C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)CN(C)C(=O)[C@H]([C@H]2CCc3ccccc32)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1.Cl
• InChI: InChI=1S/C52H59Cl2N7O6.ClH/c1-33-50(64)56-45(32-62)52(66)58(3)40(25-34-11-17-38(53)18-12-34)30-57(2)51(65)44(43-22-16-35-9-5-6-10-42(35)43)27-49(63)61(33)29-37-13-19-39(54)26-47(37)67-41-20-14-36(15-21-41)46-28-55-48(59(46)4)31-60-23-7-8-24-60;/h5-6,9-15,17-21,26,28,33,40,43-45,62H,7-8,16,22-25,27,29-32H2,1-4H3,(H,56,64);1H/t33-,40+,43-,44-,45-;/m0./s1
• InChIKey: XGCIAJJKTPOQCN-DEAXYYTFSA-N
• XLogP: 7.68
• TPSA: 140.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.45
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

The IUPAC name of (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride (CID 146584693) is (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride.

What is the SMILES notation for (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

The canonical SMILES for (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride is C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(Cl)cc2)CN(C)C(=O)[C@H]([C@H]2CCc3ccccc32)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN3CCCC3)n2C)cc1.Cl.

What is the InChIKey of (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

The InChIKey is XGCIAJJKTPOQCN-DEAXYYTFSA-N. The full InChI is InChI=1S/C52H59Cl2N7O6.ClH/c1-33-50(64)56-45(32-62)52(66)58(3)40(25-34-11-17-38(53)18-12-34)30-57(2)51(65)44(43-22-16-35-9-5-6-10-42(35)43)27-49(63)61(33)29-37-13-19-39(54)26-47(37)67-41-20-14-36(15-21-41)46-28-55-48(59(46)4)31-60-23-7-8-24-60;/h5-6,9-15,17-21,26,28,33,40,43-45,62H,7-8,16,22-25,27,29-32H2,1-4H3,(H,56,64);1H/t33-,40+,43-,44-,45-;/m0./s1.

What are the key properties of (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride?

(2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride has a molecular weight of 985.45 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,12S)-1-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-8-[(4-chlorophenyl)methyl]-12-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)-2,7,10-trimethyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone;hydrochloride is sourced from PubChem (CID 146584693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).