2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane

C25H35N3O3 — CID 143246719

IUPAC2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane
SMILESCC.COc1ccccc1C1C(C#N)=C(COCCN)NC2=C1C(=O)CCC(C)(C)C2
InChIInChI=1S/C23H29N3O3.C2H6/c1-23(2)9-8-19(27)22-17(12-23)26-18(14-29-11-10-24)16(13-25)21(22)15-6-4-5-7-20(15)28-3;1-2/h4-7,21,26H,8-12,14,24H2,1-3H3;1-2H3
InChIKeyKTHLNOGTZYQSDI-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.19
Rot. Bonds6

About 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane

2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane (PubChem CID 143246719) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane
PubChem CID143246719
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane
SMILESCC.COc1ccccc1C1C(C#N)=C(COCCN)NC2=C1C(=O)CCC(C)(C)C2
InChIInChI=1S/C23H29N3O3.C2H6/c1-23(2)9-8-19(27)22-17(12-23)26-18(14-29-11-10-24)16(13-25)21(22)15-6-4-5-7-20(15)28-3;1-2/h4-7,21,26H,8-12,14,24H2,1-3H3;1-2H3
InChIKeyKTHLNOGTZYQSDI-UHFFFAOYSA-N
XLogP4.19
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 143018487
ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105965
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099650
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
(4R)-2-amino-1-(4-chlorophenyl)-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844192
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane?
The IUPAC name of 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane (CID 143246719) is 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane?
The canonical SMILES for 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane is CC.COc1ccccc1C1C(C#N)=C(COCCN)NC2=C1C(=O)CCC(C)(C)C2.
What is the InChIKey of 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane?
The InChIKey is KTHLNOGTZYQSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.C2H6/c1-23(2)9-8-19(27)22-17(12-23)26-18(14-29-11-10-24)16(13-25)21(22)15-6-4-5-7-20(15)28-3;1-2/h4-7,21,26H,8-12,14,24H2,1-3H3;1-2H3.
What are the key properties of 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane?
2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane has a molecular weight of 425.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 143246719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).