(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

C25H37N5O5 — CID 133075641

IUPAC(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
SMILESCCN1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C25H37N5O5/c1-5-29-10-12-30(13-11-29)24(33)19-16-21(31)27-22(17(2)3)25(34)28(4)14-15-35-20-9-7-6-8-18(20)23(32)26-19/h6-9,17,19,22H,5,10-16H2,1-4H3,(H,26,32)(H,27,31)/t19-,22+/m0/s1
InChIKeyOFCXQOKJEQPMKN-SIKLNZKXSA-N
MW487.60 g/mol
LogP0.33
Rot. Bonds3

About (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

(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 (PubChem CID 133075641) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075641
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name(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
SMILESCCN1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C25H37N5O5/c1-5-29-10-12-30(13-11-29)24(33)19-16-21(31)27-22(17(2)3)25(34)28(4)14-15-35-20-9-7-6-8-18(20)23(32)26-19/h6-9,17,19,22H,5,10-16H2,1-4H3,(H,26,32)(H,27,31)/t19-,22+/m0/s1
InChIKeyOFCXQOKJEQPMKN-SIKLNZKXSA-N
XLogP0.33
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(7R,11S)-N-(2-ethoxyethyl)-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078858
(7R,11S)-5-methyl-6,9,13-trioxo-N-(3-phenylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077407
(7S,11S)-N-[2-(4-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078726
(7S,11S)-7-benzyl-5-ethyl-11-(4-propan-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079739
(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078346
(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
(7R,12S)-5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079949
(7S,11S)-5-butyl-7-(2-methylpropyl)-11-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155995938
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079595
(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078270
(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
3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide
CID 133076893

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1.
What is the InChIKey of (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?
The InChIKey is OFCXQOKJEQPMKN-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-5-29-10-12-30(13-11-29)24(33)19-16-21(31)27-22(17(2)3)25(34)28(4)14-15-35-20-9-7-6-8-18(20)23(32)26-19/h6-9,17,19,22H,5,10-16H2,1-4H3,(H,26,32)(H,27,31)/t19-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.60 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133075641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).