(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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

C33H45N7O7 — CID 131896137

About (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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

(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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 (PubChem CID 131896137) has the molecular formula C33H45N7O7 and a molecular weight of 651.77 g/mol. Its IUPAC name is (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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.

Molecular Properties

• Compound Name: (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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
• PubChem CID: 131896137
• Molecular Formula: C33H45N7O7
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.34
• IUPAC Name: (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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
• 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)c3ccnnc3)CC2)CNC1=O
• InChI: InChI=1S/C33H45N7O7/c1-20(2)27-30(44)34-19-33(10-13-40(14-11-33)31(45)24-9-12-35-36-17-24)16-23-7-6-8-25(15-23)47-18-26(42)37-28(22(4)41)32(46)39(5)21(3)29(43)38-27/h6-9,12,15,17,20-22,27-28,41H,10-11,13-14,16,18-19H2,1-5H3,(H,34,44)(H,37,42)(H,38,43)/t21-,22+,27+,28-/m0/s1
• InChIKey: LZRPBTQBSZKGIT-IZHPJMONSA-N
• XLogP: 0.30
• TPSA: 183.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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?

The IUPAC name of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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 (CID 131896137) is (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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.

What is the SMILES notation for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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?

The canonical SMILES for (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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 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)c3ccnnc3)CC2)CNC1=O.

What is the InChIKey of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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?

The InChIKey is LZRPBTQBSZKGIT-IZHPJMONSA-N. The full InChI is InChI=1S/C33H45N7O7/c1-20(2)27-30(44)34-19-33(10-13-40(14-11-33)31(45)24-9-12-35-36-17-24)16-23-7-6-8-25(15-23)47-18-26(42)37-28(22(4)41)32(46)39(5)21(3)29(43)38-27/h6-9,12,15,17,20-22,27-28,41H,10-11,13-14,16,18-19H2,1-5H3,(H,34,44)(H,37,42)(H,38,43)/t21-,22+,27+,28-/m0/s1.

What are the key properties of (6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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?

(6S,9S,12R)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-yl-1'-(pyridazine-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 has a molecular weight of 651.77 g/mol, XLogP of 0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 9 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'-(pyridazine-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 is sourced from PubChem (CID 131896137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).