(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C19H23N3O3 — CID 92604187

IUPAC(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)NCCN1CCCC1
InChIInChI=1S/C19H23N3O3/c1-19-14(17(24)20-8-11-22-9-4-5-10-22)15(19)18(25)21-13-7-3-2-6-12(13)16(19)23/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H,20,24)(H,21,25)/t14-,15+,19+/m0/s1
InChIKeyPRDMVUACVHYQFM-QMTMVMCOSA-N
MW341.41 g/mol
LogP1.29
Rot. Bonds4

About (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 92604187) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID92604187
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)NCCN1CCCC1
InChIInChI=1S/C19H23N3O3/c1-19-14(17(24)20-8-11-22-9-4-5-10-22)15(19)18(25)21-13-7-3-2-6-12(13)16(19)23/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H,20,24)(H,21,25)/t14-,15+,19+/m0/s1
InChIKeyPRDMVUACVHYQFM-QMTMVMCOSA-N
XLogP1.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Related Compounds

(3R,4R)-3-methyl-N-(2-morpholin-4-ylethyl)-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110224229
(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604184
(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110224265
(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110226275
(3R,4R,5R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 98078659
(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92551250
(3S,4R,5R)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-3-methyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-2,6-dione
CID 98075505
(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 73440626
(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92581169
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-quinoline-3-carboxamide
CID 146459694
2,2-diphenyl-N-(2-piperidin-1-ylethyl)cyclopropane-1-carboxamide
CID 171979462
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 134813181

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 92604187) is (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is C[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)NCCN1CCCC1.
What is the InChIKey of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is PRDMVUACVHYQFM-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19-14(17(24)20-8-11-22-9-4-5-10-22)15(19)18(25)21-13-7-3-2-6-12(13)16(19)23/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H,20,24)(H,21,25)/t14-,15+,19+/m0/s1.
What are the key properties of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 92604187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).