N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride

C22H27ClN4O3 — CID 171712977

IUPACN-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride
SMILESC[C@H](N)C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)c1ccccc1)n1c2cccc1=O.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-14(23)22(29)25-12-16-10-17(13-25)19(26-18(16)8-5-9-20(26)27)11-24-21(28)15-6-3-2-4-7-15;/h2-9,14,16-17,19H,10-13,23H2,1H3,(H,24,28);1H/t14-,16+,17-,19-;/m0./s1
InChIKeyILEKRWJHUVBSNF-IMAWVWGMSA-N
MW430.94 g/mol
LogP1.53
Rot. Bonds4

About N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride

N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride (PubChem CID 171712977) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride
PubChem CID171712977
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride
SMILESC[C@H](N)C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)c1ccccc1)n1c2cccc1=O.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-14(23)22(29)25-12-16-10-17(13-25)19(26-18(16)8-5-9-20(26)27)11-24-21(28)15-6-3-2-4-7-15;/h2-9,14,16-17,19H,10-13,23H2,1H3,(H,24,28);1H/t14-,16+,17-,19-;/m0./s1
InChIKeyILEKRWJHUVBSNF-IMAWVWGMSA-N
XLogP1.53
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride with MolForge

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Related Compounds

(1R,8S,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164693754
acetic acid;(1R,8R,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339663
N-[[(1R,8R,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171708327
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
(1R,8S,9S)-8-(3-methylbutyl)-11-[(3S)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688550
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide
CID 171712562
(1R,8S,9S)-11-(2-amino-1,3-thiazole-4-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163317763
(1R,8S,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318257
acetic acid;(1R,8S,9S)-8-benzyl-11-[3-(hydroxymethyl)azetidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171317147
N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride
CID 171711922
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]benzamide;hydrochloride
CID 119766235

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride (CID 171712977) is N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride is C[C@H](N)C(=O)N1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)c1ccccc1)n1c2cccc1=O.Cl.
What is the InChIKey of N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride?
The InChIKey is ILEKRWJHUVBSNF-IMAWVWGMSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c1-14(23)22(29)25-12-16-10-17(13-25)19(26-18(16)8-5-9-20(26)27)11-24-21(28)15-6-3-2-4-7-15;/h2-9,14,16-17,19H,10-13,23H2,1H3,(H,24,28);1H/t14-,16+,17-,19-;/m0./s1.
What are the key properties of N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride?
N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-11-[(2S)-2-aminopropanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 171712977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).