(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

C30H34N8O5 — CID 154813763

IUPAC(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
SMILESO=C1NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]1Cc1cn(Cc3cccnc3)nn1)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C30H34N8O5/c39-26-24(13-23-17-37(36-35-23)16-20-5-4-10-31-15-20)34-27(40)25-14-22(18-38(25)28(41)21-6-2-1-3-7-21)33-29(42)30(19-32-26)8-11-43-12-9-30/h1-7,10,15,17,22,24-25H,8-9,11-14,16,18-19H2,(H,32,39)(H,33,42)(H,34,40)/t22-,24-,25+/m1/s1
InChIKeyFIIDMEHYFSHFBR-GPXOXTDOSA-N
MW586.65 g/mol
LogP0.07
Rot. Bonds5

About (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

(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 (PubChem CID 154813763) has the molecular formula C30H34N8O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813763
Molecular FormulaC30H34N8O5
Molecular Weight586.65 g/mol
Exact Mass586.27
IUPAC Name(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
SMILESO=C1NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]1Cc1cn(Cc3cccnc3)nn1)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C30H34N8O5/c39-26-24(13-23-17-37(36-35-23)16-20-5-4-10-31-15-20)34-27(40)25-14-22(18-38(25)28(41)21-6-2-1-3-7-21)33-29(42)30(19-32-26)8-11-43-12-9-30/h1-7,10,15,17,22,24-25H,8-9,11-14,16,18-19H2,(H,32,39)(H,33,42)(H,34,40)/t22-,24-,25+/m1/s1
InChIKeyFIIDMEHYFSHFBR-GPXOXTDOSA-N
XLogP0.07
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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
2-[1-pyridin-2-yl-2-[1-(pyridin-3-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 66830045
(4S)-N-phenyl-2-(pyridin-3-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375429
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
(2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(pyridine-4-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131942548
[4-benzyl-1-(pyridine-3-carbonyl)piperazin-2-yl]-morpholin-4-ylmethanone
CID 24730509
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H](C(=O)N[C@@H]1Cc1cn(Cc3cccnc3)nn1)N(C(=O)c1ccccc1)C2.
What is the InChIKey of (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?
The InChIKey is FIIDMEHYFSHFBR-GPXOXTDOSA-N. The full InChI is InChI=1S/C30H34N8O5/c39-26-24(13-23-17-37(36-35-23)16-20-5-4-10-31-15-20)34-27(40)25-14-22(18-38(25)28(41)21-6-2-1-3-7-21)33-29(42)30(19-32-26)8-11-43-12-9-30/h1-7,10,15,17,22,24-25H,8-9,11-14,16,18-19H2,(H,32,39)(H,33,42)(H,34,40)/t22-,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.65 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).