(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C30H39N5O6 — CID 133080253

IUPAC(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESC[C@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N1C
InChIInChI=1S/C30H39N5O6/c1-21-28(37)31-12-15-41-26-9-4-3-8-24(26)29(38)33-25(10-11-27(36)34(21)2)30(39)32-19-22-6-5-7-23(18-22)20-35-13-16-40-17-14-35/h3-9,18,21,25H,10-17,19-20H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/t21-,25-/m0/s1
InChIKeyUOXHATMMPLFLBP-OFVILXPXSA-N
MW565.67 g/mol
LogP1.07
Rot. Bonds5

About (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133080253) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133080253
Molecular FormulaC30H39N5O6
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Name(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESC[C@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N1C
InChIInChI=1S/C30H39N5O6/c1-21-28(37)31-12-15-41-26-9-4-3-8-24(26)29(38)33-25(10-11-27(36)34(21)2)30(39)32-19-22-6-5-7-23(18-22)20-35-13-16-40-17-14-35/h3-9,18,21,25H,10-17,19-20H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/t21-,25-/m0/s1
InChIKeyUOXHATMMPLFLBP-OFVILXPXSA-N
XLogP1.07
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Related Compounds

(7S,11S)-7-(hydroxymethyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080116
(7S,11S)-7-[(2S)-butan-2-yl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075388
(8S,13S)-8-(2-methylpropyl)-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 133077612
(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
(19S,24S)-19-benzyl-9-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,21,26-tetraoxo-2,17-dioxa-6,9,20,25-tetrazatricyclo[25.4.0.011,16]hentriaconta-1(31),11,13,15,27,29-hexaene-24-carboxamide
CID 133077218
(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133076095
(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(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 133078752
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076135
(8R,13S)-8-(2-methylpropyl)-7,10,15-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077204
(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
(11S)-5,8-dimethyl-6,9,13-trioxo-N-[[3-[(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 133075455

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133080253) is (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is C[C@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)CCC(=O)N1C.
What is the InChIKey of (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is UOXHATMMPLFLBP-OFVILXPXSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-21-28(37)31-12-15-41-26-9-4-3-8-24(26)29(38)33-25(10-11-27(36)34(21)2)30(39)32-19-22-6-5-7-23(18-22)20-35-13-16-40-17-14-35/h3-9,18,21,25H,10-17,19-20H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/t21-,25-/m0/s1.
What are the key properties of (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133080253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).