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

C26H36N4O6 — CID 171339663

IUPACacetic 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
SMILESCC(=O)O.CC(=O)O.CN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)[C@H](N)c3ccccc3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H28N4O2.2C2H4O2/c1-24(2)14-19-17-11-16(18-9-6-10-20(27)26(18)19)12-25(13-17)22(28)21(23)15-7-4-3-5-8-15;2*1-2(3)4/h3-10,16-17,19,21H,11-14,23H2,1-2H3;2*1H3,(H,3,4)/t16-,17+,19+,21-;;/m1../s1
InChIKeyQHSTZPRMLPFGPN-FXZLKAPNSA-N
MW500.60 g/mol
LogP1.78
Rot. Bonds4

About 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

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 (PubChem CID 171339663) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID171339663
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Nameacetic 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
SMILESCC(=O)O.CC(=O)O.CN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)[C@H](N)c3ccccc3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H28N4O2.2C2H4O2/c1-24(2)14-19-17-11-16(18-9-6-10-20(27)26(18)19)12-25(13-17)22(28)21(23)15-7-4-3-5-8-15;2*1-2(3)4/h3-10,16-17,19,21H,11-14,23H2,1-2H3;2*1H3,(H,3,4)/t16-,17+,19+,21-;;/m1../s1
InChIKeyQHSTZPRMLPFGPN-FXZLKAPNSA-N
XLogP1.78
TPSA146.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

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
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
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
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 171340087
(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169416355
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169411919
(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
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
(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
N-[[(1R,8R,9S)-11-(2-cyanobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169416693
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.CC(=O)O.CN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)[C@H](N)c3ccccc3)C2)c2cccc(=O)n21.
What is the InChIKey of 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?
The InChIKey is QHSTZPRMLPFGPN-FXZLKAPNSA-N. The full InChI is InChI=1S/C22H28N4O2.2C2H4O2/c1-24(2)14-19-17-11-16(18-9-6-10-20(27)26(18)19)12-25(13-17)22(28)21(23)15-7-4-3-5-8-15;2*1-2(3)4/h3-10,16-17,19,21H,11-14,23H2,1-2H3;2*1H3,(H,3,4)/t16-,17+,19+,21-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 500.60 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171339663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).