(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

C23H37N3O7 — CID 157067876

IUPAC(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
SMILESC.COC(CN1C[C@@H]2[C@H]3CCC[C@@H](C(=O)N2CC1=O)N3C(=O)C(=O)C1(OC)CCCC1)OC
InChIInChI=1S/C22H33N3O7.CH4/c1-30-18(31-2)13-23-11-16-14-7-6-8-15(20(28)24(16)12-17(23)26)25(14)21(29)19(27)22(32-3)9-4-5-10-22;/h14-16,18H,4-13H2,1-3H3;1H4/t14-,15+,16-;/m1./s1
InChIKeyACBYJBWQQSETLI-GBEOHXTHSA-N
MW467.56 g/mol
LogP0.57
Rot. Bonds7

About (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

(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 (PubChem CID 157067876) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157067876
Molecular FormulaC23H37N3O7
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name(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
SMILESC.COC(CN1C[C@@H]2[C@H]3CCC[C@@H](C(=O)N2CC1=O)N3C(=O)C(=O)C1(OC)CCCC1)OC
InChIInChI=1S/C22H33N3O7.CH4/c1-30-18(31-2)13-23-11-16-14-7-6-8-15(20(28)24(16)12-17(23)26)25(14)21(29)19(27)22(32-3)9-4-5-10-22;/h14-16,18H,4-13H2,1-3H3;1H4/t14-,15+,16-;/m1./s1
InChIKeyACBYJBWQQSETLI-GBEOHXTHSA-N
XLogP0.57
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.COC(CN1C[C@@H]2[C@H]3CCC[C@@H](C(=O)N2CC1=O)N3C(=O)C(=O)C1(OC)CCCC1)OC.
What is the InChIKey of (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?
The InChIKey is ACBYJBWQQSETLI-GBEOHXTHSA-N. The full InChI is InChI=1S/C22H33N3O7.CH4/c1-30-18(31-2)13-23-11-16-14-7-6-8-15(20(28)24(16)12-17(23)26)25(14)21(29)19(27)22(32-3)9-4-5-10-22;/h14-16,18H,4-13H2,1-3H3;1H4/t14-,15+,16-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 467.56 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157067876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).