(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

C24H31N5O2 — CID 171908673

IUPAC(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
SMILESO=C(NCCc1ncc[nH]1)[C@H]1[C@H]2C[C@H](CN(Cc3ccccc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H31N5O2/c30-22-8-4-7-20-18-13-19(16-28(15-18)14-17-5-2-1-3-6-17)23(29(20)22)24(31)27-10-9-21-25-11-12-26-21/h1-3,5-6,11-12,18-20,23H,4,7-10,13-16H2,(H,25,26)(H,27,31)/t18-,19+,20+,23-/m1/s1
InChIKeyUFUFZQWQCNCLAS-QTDGGUCWSA-N
MW421.55 g/mol
LogP1.97
Rot. Bonds6

About (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

(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 (PubChem CID 171908673) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171908673
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(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
SMILESO=C(NCCc1ncc[nH]1)[C@H]1[C@H]2C[C@H](CN(Cc3ccccc3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H31N5O2/c30-22-8-4-7-20-18-13-19(16-28(15-18)14-17-5-2-1-3-6-17)23(29(20)22)24(31)27-10-9-21-25-11-12-26-21/h1-3,5-6,11-12,18-20,23H,4,7-10,13-16H2,(H,25,26)(H,27,31)/t18-,19+,20+,23-/m1/s1
InChIKeyUFUFZQWQCNCLAS-QTDGGUCWSA-N
XLogP1.97
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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-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
(3S)-1-benzyl-N-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 124606549
(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)-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
(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
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(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
(1S,2S,8R,9R)-11-(2-anilino-2-oxoethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171991981
(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride
CID 171329703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1ncc[nH]1)[C@H]1[C@H]2C[C@H](CN(Cc3ccccc3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (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?
The InChIKey is UFUFZQWQCNCLAS-QTDGGUCWSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-22-8-4-7-20-18-13-19(16-28(15-18)14-17-5-2-1-3-6-17)23(29(20)22)24(31)27-10-9-21-25-11-12-26-21/h1-3,5-6,11-12,18-20,23H,4,7-10,13-16H2,(H,25,26)(H,27,31)/t18-,19+,20+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.55 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171908673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).