(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C24H35N3O3 — CID 171388147

IUPAC(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCOCCNC(=O)[C@H]1[C@H]2C[C@H](CN(CCCc3ccccc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H35N3O3/c1-30-14-12-25-24(29)23-20-15-19(21-10-5-11-22(28)27(21)23)16-26(17-20)13-6-9-18-7-3-2-4-8-18/h2-4,7-8,19-21,23H,5-6,9-17H2,1H3,(H,25,29)/t19-,20+,21+,23-/m1/s1
InChIKeyLEHHMGNCERZLKR-BESBDSHLSA-N
MW413.56 g/mol
LogP2.08
Rot. Bonds8

About (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171388147) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171388147
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCOCCNC(=O)[C@H]1[C@H]2C[C@H](CN(CCCc3ccccc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H35N3O3/c1-30-14-12-25-24(29)23-20-15-19(21-10-5-11-22(28)27(21)23)16-26(17-20)13-6-9-18-7-3-2-4-8-18/h2-4,7-8,19-21,23H,5-6,9-17H2,1H3,(H,25,29)/t19-,20+,21+,23-/m1/s1
InChIKeyLEHHMGNCERZLKR-BESBDSHLSA-N
XLogP2.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.08
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)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(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
(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
(1R,2S,8R,9S)-11-benzyl-N-[2-(1H-imidazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171908673
(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
1-(2-methoxyethyl)-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 45208370
(1S,2S,8R,9R)-N-benzyl-11-(5-cyano-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992027
(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388380
(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
N-(3-methoxypropyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
CID 28767990
(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171992012
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (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) is (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is COCCNC(=O)[C@H]1[C@H]2C[C@H](CN(CCCc3ccccc3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is LEHHMGNCERZLKR-BESBDSHLSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-30-14-12-25-24(29)23-20-15-19(21-10-5-11-22(28)27(21)23)16-26(17-20)13-6-9-18-7-3-2-4-8-18/h2-4,7-8,19-21,23H,5-6,9-17H2,1H3,(H,25,29)/t19-,20+,21+,23-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).