(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

C24H35N5O5 — CID 44505638

IUPAC(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23-/m1/s1
InChIKeyGOEWTOAFXZXQCM-IEGUWTFLSA-N
MW473.57 g/mol
LogP1.66
Rot. Bonds6

About (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one (PubChem CID 44505638) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one.

Molecular Properties

Compound Name(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
PubChem CID44505638
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23-/m1/s1
InChIKeyGOEWTOAFXZXQCM-IEGUWTFLSA-N
XLogP1.66
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one with MolForge

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Related Compounds

(8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505043
(8R,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505636
4-[[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 44505018
(8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44506062
3-[[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 44505651
(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505027
3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea
CID 44505830
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44506061
(8R,9R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505483
2-[[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzoic acid
CID 44505644
(8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
CID 44505065
N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 44505329

Frequently Asked Questions

What is the IUPAC name of (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The IUPAC name of (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one (CID 44505638) is (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one.
What is the SMILES notation for (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The canonical SMILES for (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one is C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The InChIKey is GOEWTOAFXZXQCM-IEGUWTFLSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23-/m1/s1.
What are the key properties of (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one has a molecular weight of 473.57 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one is sourced from PubChem (CID 44505638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).