(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C21H27N5O7 — CID 155992055

IUPAC(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCNC(=O)C2)CC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C21H27N5O7/c1-25-8-9-33-16-5-3-2-4-13(16)19(30)24-14(10-17(28)23-15(12-27)20(25)31)21(32)26-7-6-22-18(29)11-26/h2-5,14-15,27H,6-12H2,1H3,(H,22,29)(H,23,28)(H,24,30)/t14-,15-/m0/s1
InChIKeyVMRIKVGGOCQYLV-GJZGRUSLSA-N
MW461.48 g/mol
LogP-2.54
Rot. Bonds2

About (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 155992055) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

Compound Name(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
PubChem CID155992055
Molecular FormulaC21H27N5O7
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCNC(=O)C2)CC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C21H27N5O7/c1-25-8-9-33-16-5-3-2-4-13(16)19(30)24-14(10-17(28)23-15(12-27)20(25)31)21(32)26-7-6-22-18(29)11-26/h2-5,14-15,27H,6-12H2,1H3,(H,22,29)(H,23,28)(H,24,30)/t14-,15-/m0/s1
InChIKeyVMRIKVGGOCQYLV-GJZGRUSLSA-N
XLogP-2.54
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione with MolForge

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Related Compounds

(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077073
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(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
(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133077249
(7R,11S)-7-benzyl-5-methyl-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079789
(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)-7-(4-aminobutyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxylic acid
CID 133072494
(7R,11S)-11-(4-ethylpiperazine-1-carbonyl)-5-methyl-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133075641
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077122
(7S,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078743
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The IUPAC name of (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 155992055) is (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.
What is the SMILES notation for (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The canonical SMILES for (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCNC(=O)C2)CC(=O)N[C@@H](CO)C1=O.
What is the InChIKey of (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The InChIKey is VMRIKVGGOCQYLV-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-25-8-9-33-16-5-3-2-4-13(16)19(30)24-14(10-17(28)23-15(12-27)20(25)31)21(32)26-7-6-22-18(29)11-26/h2-5,14-15,27H,6-12H2,1H3,(H,22,29)(H,23,28)(H,24,30)/t14-,15-/m0/s1.
What are the key properties of (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 461.48 g/mol, XLogP of -2.54, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 155992055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).