(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

C24H37N5O3 — CID 44505903

IUPAC(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILESCc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20-,23+/m1/s1
InChIKeyWGPDLCVCGOLGPE-VIZSFHNOSA-N
MW443.59 g/mol
LogP2.24
Rot. Bonds6

About (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one (PubChem CID 44505903) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one.

Molecular Properties

Compound Name(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
PubChem CID44505903
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILESCc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20-,23+/m1/s1
InChIKeyWGPDLCVCGOLGPE-VIZSFHNOSA-N
XLogP2.24
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The IUPAC name of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one (CID 44505903) is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one.
What is the SMILES notation for (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The canonical SMILES for (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one is Cc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The InChIKey is WGPDLCVCGOLGPE-VIZSFHNOSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20-,23+/m1/s1.
What are the key properties of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one has a molecular weight of 443.59 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one is sourced from PubChem (CID 44505903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).