(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride

C34H47ClN6O7 — CID 171149418

About (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride

(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride (PubChem CID 171149418) has the molecular formula C34H47ClN6O7 and a molecular weight of 687.24 g/mol. Its IUPAC name is (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride.

Molecular Properties

• Compound Name: (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride
• PubChem CID: 171149418
• Molecular Formula: C34H47ClN6O7
• Molecular Weight: 687.24 g/mol
• Exact Mass: 686.32
• IUPAC Name: (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride
• SMILES: CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(C(=O)c3ccncc3)CC2)CNC1=O.Cl
• InChI: InChI=1S/C34H46N6O7.ClH/c1-21(2)28-31(44)36-20-34(11-15-40(16-12-34)32(45)25-9-13-35-14-10-25)18-24-7-6-8-26(17-24)47-19-27(42)37-29(23(4)41)33(46)39(5)22(3)30(43)38-28;/h6-10,13-14,17,21-23,28-29,41H,11-12,15-16,18-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);1H/t22-,23+,28+,29-;/m0./s1
• InChIKey: UIQUMVAPYKFCGI-AKKPHIKQSA-N
• XLogP: 1.33
• TPSA: 170.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.24
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride?

The IUPAC name of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride (CID 171149418) is (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride.

What is the SMILES notation for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride?

The canonical SMILES for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride is CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(C(=O)c3ccncc3)CC2)CNC1=O.Cl.

What is the InChIKey of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride?

The InChIKey is UIQUMVAPYKFCGI-AKKPHIKQSA-N. The full InChI is InChI=1S/C34H46N6O7.ClH/c1-21(2)28-31(44)36-20-34(11-15-40(16-12-34)32(45)25-9-13-35-14-10-25)18-24-7-6-8-26(17-24)47-19-27(42)37-29(23(4)41)33(46)39(5)22(3)30(43)38-28;/h6-10,13-14,17,21-23,28-29,41H,11-12,15-16,18-20H2,1-5H3,(H,36,44)(H,37,42)(H,38,43);1H/t22-,23+,28+,29-;/m0./s1.

What are the key properties of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride?

(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride has a molecular weight of 687.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridine-4-carbonyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-16,4'-piperidine]-4,7,10,13-tetrone;hydrochloride is sourced from PubChem (CID 171149418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).