(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione

C24H34N4O7 — CID 133074921

IUPAC(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione
SMILESC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc3ccccc3C(=O)N2)C[C@H](C)O1
InChIInChI=1S/C24H34N4O7/c1-14-12-28(13-15(2)35-14)24(33)18-11-20(30)27-21(16(3)29)23(32)25-9-6-10-34-19-8-5-4-7-17(19)22(31)26-18/h4-5,7-8,14-16,18,21,29H,6,9-13H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)/t14-,15+,16-,18+,21+/m1/s1
InChIKeyYZESECJJKUJZKB-VEFYKFFOSA-N
MW490.56 g/mol
LogP-0.42
Rot. Bonds2

About (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione

(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione (PubChem CID 133074921) has the molecular formula C24H34N4O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione.

Molecular Properties

Compound Name(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione
PubChem CID133074921
Molecular FormulaC24H34N4O7
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione
SMILESC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc3ccccc3C(=O)N2)C[C@H](C)O1
InChIInChI=1S/C24H34N4O7/c1-14-12-28(13-15(2)35-14)24(33)18-11-20(30)27-21(16(3)29)23(32)25-9-6-10-34-19-8-5-4-7-17(19)22(31)26-18/h4-5,7-8,14-16,18,21,29H,6,9-13H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)/t14-,15+,16-,18+,21+/m1/s1
InChIKeyYZESECJJKUJZKB-VEFYKFFOSA-N
XLogP-0.42
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione with MolForge

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Related Compounds

(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133080286
(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione
CID 133075383
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 155992043
(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074803
(8S,13S)-8-[(1R)-1-hydroxyethyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077619
(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(8S,12S)-N-(cyclopropylmethyl)-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076193
(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075155
2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
CID 133078992
(4S,7R,10S,14S)-14-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methyl-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075254
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663

Frequently Asked Questions

What is the IUPAC name of (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione?
The IUPAC name of (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione (CID 133074921) is (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione.
What is the SMILES notation for (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione?
The canonical SMILES for (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione is C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc3ccccc3C(=O)N2)C[C@H](C)O1.
What is the InChIKey of (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione?
The InChIKey is YZESECJJKUJZKB-VEFYKFFOSA-N. The full InChI is InChI=1S/C24H34N4O7/c1-14-12-28(13-15(2)35-14)24(33)18-11-20(30)27-21(16(3)29)23(32)25-9-6-10-34-19-8-5-4-7-17(19)22(31)26-18/h4-5,7-8,14-16,18,21,29H,6,9-13H2,1-3H3,(H,25,32)(H,26,31)(H,27,30)/t14-,15+,16-,18+,21+/m1/s1.
What are the key properties of (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione?
(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione has a molecular weight of 490.56 g/mol, XLogP of -0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione is sourced from PubChem (CID 133074921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).