(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

C34H41N3O6 — CID 164693891

IUPAC(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCOc1ccccc1CC(=O)N1C[C@@H]2NC(=O)CN(Cc3cccc(OCCO)c3)CCCCOc3cccc(c3)[C@H]2C1
InChIInChI=1S/C34H41N3O6/c1-41-32-13-3-2-9-27(32)20-34(40)37-22-30-26-10-7-12-29(19-26)42-16-5-4-14-36(24-33(39)35-31(30)23-37)21-25-8-6-11-28(18-25)43-17-15-38/h2-3,6-13,18-19,30-31,38H,4-5,14-17,20-24H2,1H3,(H,35,39)/t30-,31+/m1/s1
InChIKeyOFLKJYXDZIOFIQ-JSOSNVBQSA-N
MW587.72 g/mol
LogP3.39
Rot. Bonds8

About (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (PubChem CID 164693891) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
PubChem CID164693891
Molecular FormulaC34H41N3O6
Molecular Weight587.72 g/mol
Exact Mass587.30
IUPAC Name(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCOc1ccccc1CC(=O)N1C[C@@H]2NC(=O)CN(Cc3cccc(OCCO)c3)CCCCOc3cccc(c3)[C@H]2C1
InChIInChI=1S/C34H41N3O6/c1-41-32-13-3-2-9-27(32)20-34(40)37-22-30-26-10-7-12-29(19-26)42-16-5-4-14-36(24-33(39)35-31(30)23-37)21-25-8-6-11-28(18-25)43-17-15-38/h2-3,6-13,18-19,30-31,38H,4-5,14-17,20-24H2,1H3,(H,35,39)/t30-,31+/m1/s1
InChIKeyOFLKJYXDZIOFIQ-JSOSNVBQSA-N
XLogP3.39
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one with MolForge

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Related Compounds

3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
CID 171153491
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
CID 164695311
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
(10S,14S)-18-cyclopropyl-12-[[3-(2-hydroxyethoxy)phenyl]methyl]-24-methoxy-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
CID 131905720
1-(11-benzyl-17-ethoxy-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-8-yl)-2-(2-methoxyphenyl)ethanone
CID 110069205
(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
methyl (2S)-1-[[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
CID 26357499
(3aR,7aS)-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138387669
(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155912065
(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 162632246

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The IUPAC name of (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (CID 164693891) is (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.
What is the SMILES notation for (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The canonical SMILES for (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is COc1ccccc1CC(=O)N1C[C@@H]2NC(=O)CN(Cc3cccc(OCCO)c3)CCCCOc3cccc(c3)[C@H]2C1.
What is the InChIKey of (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The InChIKey is OFLKJYXDZIOFIQ-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-41-32-13-3-2-9-27(32)20-34(40)37-22-30-26-10-7-12-29(19-26)42-16-5-4-14-36(24-33(39)35-31(30)23-37)21-25-8-6-11-28(18-25)43-17-15-38/h2-3,6-13,18-19,30-31,38H,4-5,14-17,20-24H2,1H3,(H,35,39)/t30-,31+/m1/s1.
What are the key properties of (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one has a molecular weight of 587.72 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is sourced from PubChem (CID 164693891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).