(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione

C29H36N8O4 — CID 154813670

IUPAC(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
SMILESO=C1CN(CCNC2CCOCC2)C(=O)Cc2ccccc2CNC(=O)[C@@H](Cc2cn(Cc3cccnc3)nn2)N1
InChIInChI=1S/C29H36N8O4/c38-27-20-36(11-10-31-24-7-12-41-13-8-24)28(39)14-22-5-1-2-6-23(22)17-32-29(40)26(33-27)15-25-19-37(35-34-25)18-21-4-3-9-30-16-21/h1-6,9,16,19,24,26,31H,7-8,10-15,17-18,20H2,(H,32,40)(H,33,38)/t26-/m1/s1
InChIKeyPOEVRSMTAOSTMK-AREMUKBSSA-N
MW560.66 g/mol
LogP0.22
Rot. Bonds8

About (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione

(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione (PubChem CID 154813670) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione.

Molecular Properties

Compound Name(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
PubChem CID154813670
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione
SMILESO=C1CN(CCNC2CCOCC2)C(=O)Cc2ccccc2CNC(=O)[C@@H](Cc2cn(Cc3cccnc3)nn2)N1
InChIInChI=1S/C29H36N8O4/c38-27-20-36(11-10-31-24-7-12-41-13-8-24)28(39)14-22-5-1-2-6-23(22)17-32-29(40)26(33-27)15-25-19-37(35-34-25)18-21-4-3-9-30-16-21/h1-6,9,16,19,24,26,31H,7-8,10-15,17-18,20H2,(H,32,40)(H,33,38)/t26-/m1/s1
InChIKeyPOEVRSMTAOSTMK-AREMUKBSSA-N
XLogP0.22
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione with MolForge

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Related Compounds

N-[2-[(11R)-11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-7-yl]ethyl]benzamide
CID 146116297
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
(1R,5R,12S)-5-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813668
(1R,8R,11S)-12-benzoyl-8-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813763
(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
CID 154813206
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
N-(2-pyridin-3-ylethyl)oxepan-4-amine
CID 65082158
(12R)-8-(1-benzylpiperidin-4-yl)-4-methyl-12-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,11,14,19-tetrazatricyclo[12.2.2.12,5]nonadeca-2(19),4-diene-7,10,13-trione
CID 154813686
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497
18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
(1R,5R,12S)-13,14-dihydroxy-9-[2-(oxan-4-ylamino)ethyl]-5-prop-2-ynyl-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
CID 154813664

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione?
The IUPAC name of (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione (CID 154813670) is (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione.
What is the SMILES notation for (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione?
The canonical SMILES for (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione is O=C1CN(CCNC2CCOCC2)C(=O)Cc2ccccc2CNC(=O)[C@@H](Cc2cn(Cc3cccnc3)nn2)N1.
What is the InChIKey of (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione?
The InChIKey is POEVRSMTAOSTMK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N8O4/c38-27-20-36(11-10-31-24-7-12-41-13-8-24)28(39)14-22-5-1-2-6-23(22)17-32-29(40)26(33-27)15-25-19-37(35-34-25)18-21-4-3-9-30-16-21/h1-6,9,16,19,24,26,31H,7-8,10-15,17-18,20H2,(H,32,40)(H,33,38)/t26-/m1/s1.
What are the key properties of (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione?
(5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione has a molecular weight of 560.66 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-[2-(oxan-4-ylamino)ethyl]-5-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3,6,9-triazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-4,7,10-trione is sourced from PubChem (CID 154813670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).