(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H31N3O5 — CID 172661178

IUPAC(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCOC1CCN(C(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COC)C2)CC1
InChIInChI=1S/C22H31N3O5/c1-3-30-17-6-8-23(9-7-17)21(27)18-4-5-19-16-10-15(12-25(19)22(18)28)11-24(13-16)20(26)14-29-2/h4-5,15-17H,3,6-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyBTJPSUYCOCVOHZ-JKSUJKDBSA-N
MW417.51 g/mol
LogP1.08
Rot. Bonds5

About (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172661178) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172661178
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCOC1CCN(C(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COC)C2)CC1
InChIInChI=1S/C22H31N3O5/c1-3-30-17-6-8-23(9-7-17)21(27)18-4-5-19-16-10-15(12-25(19)22(18)28)11-24(13-16)20(26)14-29-2/h4-5,15-17H,3,6-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyBTJPSUYCOCVOHZ-JKSUJKDBSA-N
XLogP1.08
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-11-(5-methylhex-4-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674551
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642165
2-[2-[(1R,9S)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 11885128
11-(3-methoxypropanoyl)-5-(2-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73148356
N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 162813366
[2-[[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoethyl]-dimethylazanium
CID 11887519
(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7142845
N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 74699980
(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-(thian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640881
(1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175646414
5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
CID 73133746

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172661178) is (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCOC1CCN(C(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COC)C2)CC1.
What is the InChIKey of (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BTJPSUYCOCVOHZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-3-30-17-6-8-23(9-7-17)21(27)18-4-5-19-16-10-15(12-25(19)22(18)28)11-24(13-16)20(26)14-29-2/h4-5,15-17H,3,6-14H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 417.51 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172661178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).