(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione

C27H37N7O8 — CID 154813662

IUPAC(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
SMILESO=C1CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC(=O)[C@@H](Cc3cn(-c4ccc(O)cc4)nn3)N1)C(O)C2O
InChIInChI=1S/C27H37N7O8/c35-19-3-1-18(2-4-19)34-14-17(31-32-34)11-20-27(40)29-13-22-26(39)25(38)21(42-22)12-24(37)33(15-23(36)30-20)8-7-28-16-5-9-41-10-6-16/h1-4,14,16,20-22,25-26,28,35,38-39H,5-13,15H2,(H,29,40)(H,30,36)/t20-,21+,22-,25?,26?/m1/s1
InChIKeyRPOUDXIJUWWSCE-XZAXVHJQSA-N
MW587.63 g/mol
LogP-2.39
Rot. Bonds7

About (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione

(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione (PubChem CID 154813662) has the molecular formula C27H37N7O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione.

Molecular Properties

Compound Name(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
PubChem CID154813662
Molecular FormulaC27H37N7O8
Molecular Weight587.63 g/mol
Exact Mass587.27
IUPAC Name(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione
SMILESO=C1CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC(=O)[C@@H](Cc3cn(-c4ccc(O)cc4)nn3)N1)C(O)C2O
InChIInChI=1S/C27H37N7O8/c35-19-3-1-18(2-4-19)34-14-17(31-32-34)11-20-27(40)29-13-22-26(39)25(38)21(42-22)12-24(37)33(15-23(36)30-20)8-7-28-16-5-9-41-10-6-16/h1-4,14,16,20-22,25-26,28,35,38-39H,5-13,15H2,(H,29,40)(H,30,36)/t20-,21+,22-,25?,26?/m1/s1
InChIKeyRPOUDXIJUWWSCE-XZAXVHJQSA-N
XLogP-2.39
TPSA200.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 5-2.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione with MolForge

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Related Compounds

(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,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
(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
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
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-15,16,17-trihydroxy-7-[4-(phenoxymethyl)triazol-1-yl]-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 154813215
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[2-(oxan-4-ylamino)ethyl]-1,2,3-benzotriazin-4-one
CID 63099867
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 146116335
(1R,8R,11S)-12-(4-fluorobenzoyl)-8-[(1-phenyltriazol-4-yl)methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813759
(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 146116411
5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one
CID 84600770
3-[6-[4-[(cyclobutylamino)methyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167837406

Frequently Asked Questions

What is the IUPAC name of (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
The IUPAC name of (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione (CID 154813662) is (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione.
What is the SMILES notation for (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
The canonical SMILES for (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione is O=C1CN(CCNC2CCOCC2)C(=O)C[C@@H]2O[C@H](CNC(=O)[C@@H](Cc3cn(-c4ccc(O)cc4)nn3)N1)C(O)C2O.
What is the InChIKey of (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
The InChIKey is RPOUDXIJUWWSCE-XZAXVHJQSA-N. The full InChI is InChI=1S/C27H37N7O8/c35-19-3-1-18(2-4-19)34-14-17(31-32-34)11-20-27(40)29-13-22-26(39)25(38)21(42-22)12-24(37)33(15-23(36)30-20)8-7-28-16-5-9-41-10-6-16/h1-4,14,16,20-22,25-26,28,35,38-39H,5-13,15H2,(H,29,40)(H,30,36)/t20-,21+,22-,25?,26?/m1/s1.
What are the key properties of (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione?
(1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione has a molecular weight of 587.63 g/mol, XLogP of -2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,12S)-13,14-dihydroxy-5-[[1-(4-hydroxyphenyl)triazol-4-yl]methyl]-9-[2-(oxan-4-ylamino)ethyl]-15-oxa-3,6,9-triazabicyclo[10.2.1]pentadecane-4,7,10-trione is sourced from PubChem (CID 154813662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).