(6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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

C37H51N5O7 — CID 131910311

About (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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 131910311) has the molecular formula C37H51N5O7 and a molecular weight of 677.84 g/mol. Its IUPAC name is (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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: 131910311
• Molecular Formula: C37H51N5O7
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.38
• IUPAC Name: (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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(Cc3ccc4c(c3)CCO4)CC2)CNC1=O
• InChI: InChI=1S/C37H51N5O7/c1-23(2)32-35(46)38-22-37(12-14-42(15-13-37)20-27-9-10-30-28(17-27)11-16-48-30)19-26-7-6-8-29(18-26)49-21-31(44)39-33(25(4)43)36(47)41(5)24(3)34(45)40-32/h6-10,17-18,23-25,32-33,43H,11-16,19-22H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,32+,33-/m0/s1
• InChIKey: RFQIEHNKSOJVQZ-YGVXONAESA-N
• XLogP: 1.81
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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 131910311) is (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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(Cc3ccc4c(c3)CCO4)CC2)CNC1=O.

What is the InChIKey of (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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 RFQIEHNKSOJVQZ-YGVXONAESA-N. The full InChI is InChI=1S/C37H51N5O7/c1-23(2)32-35(46)38-22-37(12-14-42(15-13-37)20-27-9-10-30-28(17-27)11-16-48-30)19-26-7-6-8-29(18-26)49-21-31(44)39-33(25(4)43)36(47)41(5)24(3)34(45)40-32/h6-10,17-18,23-25,32-33,43H,11-16,19-22H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,32+,33-/m0/s1.

What are the key properties of (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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 677.84 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-propan-2-ylspiro[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 131910311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).