(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

C20H25N3O4 — CID 98075505

IUPAC(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
SMILESCOCCN1CCN(C(=O)[C@@H]2[C@H]3C(=O)Nc4ccccc4C(=O)[C@@]32C)CC1
InChIInChI=1S/C20H25N3O4/c1-20-15(18(25)21-14-6-4-3-5-13(14)17(20)24)16(20)19(26)23-9-7-22(8-10-23)11-12-27-2/h3-6,15-16H,7-12H2,1-2H3,(H,21,25)/t15-,16-,20-/m0/s1
InChIKeyYELASBLNYHJEAH-FTRWYGJKSA-N
MW371.44 g/mol
LogP0.86
Rot. Bonds4

About (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

(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 (PubChem CID 98075505) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98075505
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(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
SMILESCOCCN1CCN(C(=O)[C@@H]2[C@H]3C(=O)Nc4ccccc4C(=O)[C@@]32C)CC1
InChIInChI=1S/C20H25N3O4/c1-20-15(18(25)21-14-6-4-3-5-13(14)17(20)24)16(20)19(26)23-9-7-22(8-10-23)11-12-27-2/h3-6,15-16H,7-12H2,1-2H3,(H,21,25)/t15-,16-,20-/m0/s1
InChIKeyYELASBLNYHJEAH-FTRWYGJKSA-N
XLogP0.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3S,4R)-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 110224236
(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
(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)-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)-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,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)-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,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604213
ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate
CID 92592965
(3R,4R,5R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 98132417
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1CCN(C(=O)[C@@H]2[C@H]3C(=O)Nc4ccccc4C(=O)[C@@]32C)CC1.
What is the InChIKey of (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?
The InChIKey is YELASBLNYHJEAH-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20-15(18(25)21-14-6-4-3-5-13(14)17(20)24)16(20)19(26)23-9-7-22(8-10-23)11-12-27-2/h3-6,15-16H,7-12H2,1-2H3,(H,21,25)/t15-,16-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.44 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98075505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).