(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione

C28H42N4O7 — CID 131906141

IUPAC(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
SMILESCOCCN1CC(=O)N[C@H](C(=O)N2CCC(CO)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C28H42N4O7/c1-19(2)14-23-28(37)32(12-13-38-3)16-25(34)29-24(27(36)31-10-8-21(17-33)9-11-31)15-20-4-6-22(7-5-20)39-18-26(35)30-23/h4-7,19,21,23-24,33H,8-18H2,1-3H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1
InChIKeyXUGWIQSEHSPFNO-ZEQRLZLVSA-N
MW546.67 g/mol
LogP0.34
Rot. Bonds7

About (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione

(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (PubChem CID 131906141) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione.

Molecular Properties

Compound Name(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
PubChem CID131906141
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Name(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
SMILESCOCCN1CC(=O)N[C@H](C(=O)N2CCC(CO)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C28H42N4O7/c1-19(2)14-23-28(37)32(12-13-38-3)16-25(34)29-24(27(36)31-10-8-21(17-33)9-11-31)15-20-4-6-22(7-5-20)39-18-26(35)30-23/h4-7,19,21,23-24,33H,8-18H2,1-3H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1
InChIKeyXUGWIQSEHSPFNO-ZEQRLZLVSA-N
XLogP0.34
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131914656
(6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131896590
(6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131926424
(6S,12R,15S,18S)-18-[4-(hydroxymethyl)piperidine-1-carbonyl]-15-methyl-6-propan-2-yl-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 131947324
(2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 135119365
3-(2-methylpropyl)-1-(2-phenoxyethyl)piperazine-2,5-dione
CID 64878643
(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 131896498
(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
(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 131892889
(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078114
(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078463
(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(3-phenyl-1,2-oxazole-5-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 131898640

Frequently Asked Questions

What is the IUPAC name of (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?
The IUPAC name of (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione (CID 131906141) is (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione.
What is the SMILES notation for (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?
The canonical SMILES for (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione is COCCN1CC(=O)N[C@H](C(=O)N2CCC(CO)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?
The InChIKey is XUGWIQSEHSPFNO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-19(2)14-23-28(37)32(12-13-38-3)16-25(34)29-24(27(36)31-10-8-21(17-33)9-11-31)15-20-4-6-22(7-5-20)39-18-26(35)30-23/h4-7,19,21,23-24,33H,8-18H2,1-3H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1.
What are the key properties of (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione?
(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione has a molecular weight of 546.67 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione is sourced from PubChem (CID 131906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).