(6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone

C35H45N5O7 — CID 131910963

About (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone

(6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone (PubChem CID 131910963) has the molecular formula C35H45N5O7 and a molecular weight of 647.77 g/mol. Its IUPAC name is (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone.

Molecular Properties

• Compound Name: (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
• PubChem CID: 131910963
• Molecular Formula: C35H45N5O7
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.33
• IUPAC Name: (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone
• SMILES: COC1CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CCc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)CC1
• InChI: InChI=1S/C35H45N5O7/c1-23-32(42)38-29(34(44)39-19-16-26(46-2)17-20-39)21-25-10-13-27(14-11-25)47-22-31(41)37-28(15-12-24-7-4-3-5-8-24)35(45)40-18-6-9-30(40)33(43)36-23/h3-5,7-8,10-11,13-14,23,26,28-30H,6,9,12,15-22H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)/t23-,28-,29-,30-/m0/s1
• InChIKey: PJBOKXHJXVHOAI-SUFMYBPMSA-N
• XLogP: 1.36
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

The IUPAC name of (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone (CID 131910963) is (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone.

What is the SMILES notation for (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

The canonical SMILES for (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone is COC1CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CCc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N2)CC1.

What is the InChIKey of (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

The InChIKey is PJBOKXHJXVHOAI-SUFMYBPMSA-N. The full InChI is InChI=1S/C35H45N5O7/c1-23-32(42)38-29(34(44)39-19-16-26(46-2)17-20-39)21-25-10-13-27(14-11-25)47-22-31(41)37-28(15-12-24-7-4-3-5-8-24)35(45)40-18-6-9-30(40)33(43)36-23/h3-5,7-8,10-11,13-14,23,26,28-30H,6,9,12,15-22H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)/t23-,28-,29-,30-/m0/s1.

What are the key properties of (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone?

(6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone has a molecular weight of 647.77 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12S,15S,18S)-18-(4-methoxypiperidine-1-carbonyl)-15-methyl-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-4,7,13,16-tetrone is sourced from PubChem (CID 131910963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).