(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C22H30ClN3O3 — CID 171389648

IUPAC(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCOCCNC(=O)[C@H]1[C@H]2C[C@H](CN(Cc3ccc(Cl)cc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H30ClN3O3/c1-29-10-9-24-22(28)21-17-11-16(19-3-2-4-20(27)26(19)21)13-25(14-17)12-15-5-7-18(23)8-6-15/h5-8,16-17,19,21H,2-4,9-14H2,1H3,(H,24,28)/t16-,17+,19+,21-/m1/s1
InChIKeyPZXOERNNGDWDBJ-QRKMNUTDSA-N
MW419.95 g/mol
LogP2.30
Rot. Bonds6

About (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171389648) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171389648
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCOCCNC(=O)[C@H]1[C@H]2C[C@H](CN(Cc3ccc(Cl)cc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H30ClN3O3/c1-29-10-9-24-22(28)21-17-11-16(19-3-2-4-20(27)26(19)21)13-25(14-17)12-15-5-7-18(23)8-6-15/h5-8,16-17,19,21H,2-4,9-14H2,1H3,(H,24,28)/t16-,17+,19+,21-/m1/s1
InChIKeyPZXOERNNGDWDBJ-QRKMNUTDSA-N
XLogP2.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388147
(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
(1R,2S,8R,9S)-6-oxo-11-(1,2-thiazol-4-ylmethyl)-N-[3-(triazol-1-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171911656
(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171389190
(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386993
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731087
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992004
formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
2-(4-chlorophenyl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;hydrochloride
CID 171706757
formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide
CID 171708028
1-(4-chlorophenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 6463324

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171389648) is (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is COCCNC(=O)[C@H]1[C@H]2C[C@H](CN(Cc3ccc(Cl)cc3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is PZXOERNNGDWDBJ-QRKMNUTDSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-29-10-9-24-22(28)21-17-11-16(19-3-2-4-20(27)26(19)21)13-25(14-17)12-15-5-7-18(23)8-6-15/h5-8,16-17,19,21H,2-4,9-14H2,1H3,(H,24,28)/t16-,17+,19+,21-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 419.95 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171389648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).