11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H29N3O4 — CID 131665093

IUPAC11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)oc(CN2CCc3ccccc3C2)c1O
InChIInChI=1S/C27H29N3O4/c31-24-11-22(16-29-12-18-10-21(15-29)23-6-3-7-26(32)30(23)13-18)34-25(27(24)33)17-28-9-8-19-4-1-2-5-20(19)14-28/h1-7,11,18,21,33H,8-10,12-17H2
InChIKeyFVAHCJAUZBVLNI-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.68
Rot. Bonds4

About 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131665093) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID131665093
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)oc(CN2CCc3ccccc3C2)c1O
InChIInChI=1S/C27H29N3O4/c31-24-11-22(16-29-12-18-10-21(15-29)23-6-3-7-26(32)30(23)13-18)34-25(27(24)33)17-28-9-8-19-4-1-2-5-20(19)14-28/h1-7,11,18,21,33H,8-10,12-17H2
InChIKeyFVAHCJAUZBVLNI-UHFFFAOYSA-N
XLogP2.68
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154808800
(9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665272
11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171157129
(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3-hydroxyphenyl)propanamide
CID 125428489
(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664727
(3R)-3-(3,4-difluorophenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 125430597
3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 162924195
methyl (3S)-3-(3-bromophenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
CID 100626501
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
CID 100621484
methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate
CID 102564751
(3S)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanamide
CID 124879895

Frequently Asked Questions

What is the IUPAC name of 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131665093) is 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)oc(CN2CCc3ccccc3C2)c1O.
What is the InChIKey of 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FVAHCJAUZBVLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-24-11-22(16-29-12-18-10-21(15-29)23-6-3-7-26(32)30(23)13-18)34-25(27(24)33)17-28-9-8-19-4-1-2-5-20(19)14-28/h1-7,11,18,21,33H,8-10,12-17H2.
What are the key properties of 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 459.55 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131665093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).