(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione

C23H35N3O8 — CID 91477100

IUPAC(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione
SMILESCOCOC1(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)N2CC(=O)N(CC(OC)OC)C[C@H]32)CCCC1
InChIInChI=1S/C23H35N3O8/c1-31-14-34-23(9-4-5-10-23)20(28)22(30)26-15-7-6-8-16(26)21(29)25-12-18(27)24(11-17(15)25)13-19(32-2)33-3/h15-17,19H,4-14H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyIXVRGMNHILJDNN-IXDOHACOSA-N
MW481.55 g/mol
LogP-0.09
Rot. Bonds9

About (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione

(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione (PubChem CID 91477100) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione.

Molecular Properties

Compound Name(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione
PubChem CID91477100
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione
SMILESCOCOC1(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)N2CC(=O)N(CC(OC)OC)C[C@H]32)CCCC1
InChIInChI=1S/C23H35N3O8/c1-31-14-34-23(9-4-5-10-23)20(28)22(30)26-15-7-6-8-16(26)21(29)25-12-18(27)24(11-17(15)25)13-19(32-2)33-3/h15-17,19H,4-14H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyIXVRGMNHILJDNN-IXDOHACOSA-N
XLogP-0.09
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-(1-methoxycyclopentyl)-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione;methane
CID 157067876
[1-[3-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxopropanoyl]cyclopentyl]methyl acetate
CID 21363675
[(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate
CID 161198452
1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82675148
4-amino-1-(2,2-dimethoxyethyl)pyrrolidin-2-one
CID 168699407
[1-[2-(4-cyclopentyl-5,8-dioxo-7,13-diazatricyclo[7.3.1.02,7]tridec-2-en-13-yl)-2-oxoacetyl]cyclopentyl] propanoate
CID 21363669
1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one
CID 168500673
1-[(1R,13S)-4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl]-2-[(1S,2R)-1-hydroxy-2-methylcyclohexyl]ethane-1,2-dione
CID 71663319
1-(2-cyclopentyl-2-hydroxyethyl)-4-ethylpyrrolidin-2-one
CID 104753333
1-(2,2-diethoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711208
1-(3-methoxypropoxy)cyclopentane-1-carboxylic acid
CID 114987778
1-[[1-(methoxymethyl)cyclobutyl]methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711427

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione?
The IUPAC name of (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione (CID 91477100) is (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione.
What is the SMILES notation for (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione?
The canonical SMILES for (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione is COCOC1(C(=O)C(=O)N2[C@@H]3CCC[C@H]2C(=O)N2CC(=O)N(CC(OC)OC)C[C@H]32)CCCC1.
What is the InChIKey of (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione?
The InChIKey is IXVRGMNHILJDNN-IXDOHACOSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-31-14-34-23(9-4-5-10-23)20(28)22(30)26-15-7-6-8-16(26)21(29)25-12-18(27)24(11-17(15)25)13-19(32-2)33-3/h15-17,19H,4-14H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione?
(1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione has a molecular weight of 481.55 g/mol, XLogP of -0.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S)-4-(2,2-dimethoxyethyl)-13-[2-[1-(methoxymethoxy)cyclopentyl]-2-oxoacetyl]-4,7,13-triazatricyclo[7.3.1.02,7]tridecane-5,8-dione is sourced from PubChem (CID 91477100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).