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

C19H27ClN4O4 — CID 171708327

IUPACN-[[(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
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)c2cccc(=O)n21.Cl
InChIInChI=1S/C19H26N4O4.ClH/c1-11(24)20-8-17-13-5-12(16-3-2-4-18(26)23(16)17)9-22(10-13)19(27)15-6-14(25)7-21-15;/h2-4,12-15,17,21,25H,5-10H2,1H3,(H,20,24);1H/t12-,13+,14-,15+,17+;/m1./s1
InChIKeyAIPOLCQPAAQKEF-LWPDUNNESA-N
MW410.90 g/mol
LogP-0.38
Rot. Bonds3

About 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

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 (PubChem CID 171708327) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171708327
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)c2cccc(=O)n21.Cl
InChIInChI=1S/C19H26N4O4.ClH/c1-11(24)20-8-17-13-5-12(16-3-2-4-18(26)23(16)17)9-22(10-13)19(27)15-6-14(25)7-21-15;/h2-4,12-15,17,21,25H,5-10H2,1H3,(H,20,24);1H/t12-,13+,14-,15+,17+;/m1./s1
InChIKeyAIPOLCQPAAQKEF-LWPDUNNESA-N
XLogP-0.38
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)[C@@H]3C[C@@H](O)CN3)C2)c2cccc(=O)n21.Cl.
What is the InChIKey of 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?
The InChIKey is AIPOLCQPAAQKEF-LWPDUNNESA-N. The full InChI is InChI=1S/C19H26N4O4.ClH/c1-11(24)20-8-17-13-5-12(16-3-2-4-18(26)23(16)17)9-22(10-13)19(27)15-6-14(25)7-21-15;/h2-4,12-15,17,21,25H,5-10H2,1H3,(H,20,24);1H/t12-,13+,14-,15+,17+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 410.90 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171708327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).