methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate

C22H32N4O4 — CID 175642651

IUPACmethyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C22H32N4O4/c1-24(13-20(27)30-2)11-16-4-6-19-17-7-14(10-26(19)22(16)29)9-25(12-17)21(28)15-3-5-18(23)8-15/h4,6,14-15,17-18H,3,5,7-13,23H2,1-2H3/t14-,15+,17+,18-/m0/s1
InChIKeyXEQKZAJOGXFAMN-IDCNUPLLSA-N
MW416.52 g/mol
LogP0.53
Rot. Bonds5

About methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate

methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate (PubChem CID 175642651) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate
PubChem CID175642651
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namemethyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C22H32N4O4/c1-24(13-20(27)30-2)11-16-4-6-19-17-7-14(10-26(19)22(16)29)9-25(12-17)21(28)15-3-5-18(23)8-15/h4,6,14-15,17-18H,3,5,7-13,23H2,1-2H3/t14-,15+,17+,18-/m0/s1
InChIKeyXEQKZAJOGXFAMN-IDCNUPLLSA-N
XLogP0.53
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate with MolForge

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Related Compounds

(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642165
N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 163063807
(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504694
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804078
(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711
N-[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclopropanecarboxamide
CID 3675353
(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641612
N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 74699980
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645800
N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
CID 162813366
11-(cyclohexanecarbonyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693740
(1R,9R)-11-(cyclohexanecarbonyl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162803047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate (CID 175642651) is methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)[C@@H]2CC[C@H](N)C2)C1.
What is the InChIKey of methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate?
The InChIKey is XEQKZAJOGXFAMN-IDCNUPLLSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-24(13-20(27)30-2)11-16-4-6-19-17-7-14(10-26(19)22(16)29)9-25(12-17)21(28)15-3-5-18(23)8-15/h4,6,14-15,17-18H,3,5,7-13,23H2,1-2H3/t14-,15+,17+,18-/m0/s1.
What are the key properties of methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate?
methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate has a molecular weight of 416.52 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate is sourced from PubChem (CID 175642651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).