(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C23H27N3O4 — CID 130451981

IUPAC(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCO[C@H]2Cn3c(CC4(c5ccccc5)CCCC4)nc(=O)c(O)c3C(=O)N12
InChIInChI=1S/C23H27N3O4/c1-15-9-12-30-18-14-25-17(24-21(28)20(27)19(25)22(29)26(15)18)13-23(10-5-6-11-23)16-7-3-2-4-8-16/h2-4,7-8,15,18,27H,5-6,9-14H2,1H3/t15-,18+/m1/s1
InChIKeyCBKIUOLJVOWYJJ-QAPCUYQASA-N
MW409.49 g/mol
LogP2.59
Rot. Bonds3

About (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 130451981) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID130451981
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCO[C@H]2Cn3c(CC4(c5ccccc5)CCCC4)nc(=O)c(O)c3C(=O)N12
InChIInChI=1S/C23H27N3O4/c1-15-9-12-30-18-14-25-17(24-21(28)20(27)19(25)22(29)26(15)18)13-23(10-5-6-11-23)16-7-3-2-4-8-16/h2-4,7-8,15,18,27H,5-6,9-14H2,1H3/t15-,18+/m1/s1
InChIKeyCBKIUOLJVOWYJJ-QAPCUYQASA-N
XLogP2.59
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

11-hydroxy-14-[(1-phenylcyclopentyl)methyl]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451935
9-hydroxy-2-(oxetan-3-yl)-6-[(1-phenylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725973
(3S)-9-hydroxy-3-methyl-6-[[1-(3-methylphenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451803
(3S)-6-[[1-[3-(2,3-dihydro-1,2-oxazol-4-yl)phenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452423
(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369820
(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid
CID 130452465
6-[[1-(3-ethyl-5-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452158
6-[(1-cyclohepta-1,3,6-trien-1-ylcyclopentyl)methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452448
2-cyclopropyl-6-[(1-phenylcyclopentyl)methyl]-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725957
6-[[1-(3,4-diethylphenyl)cyclohexyl]methyl]-9-hydroxy-2-methyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452103
6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430145
(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 130451981) is (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1CCO[C@H]2Cn3c(CC4(c5ccccc5)CCCC4)nc(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is CBKIUOLJVOWYJJ-QAPCUYQASA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-9-12-30-18-14-25-17(24-21(28)20(27)19(25)22(29)26(15)18)13-23(10-5-6-11-23)16-7-3-2-4-8-16/h2-4,7-8,15,18,27H,5-6,9-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 409.49 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 130451981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).