2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine

C16H26N4O — CID 114937154

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
SMILESCOc1ccc(C(CN)N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C16H26N4O/c1-21-16-6-5-13(11-18-16)15(10-17)20-9-3-8-19-7-2-4-14(19)12-20/h5-6,11,14-15H,2-4,7-10,12,17H2,1H3
InChIKeyCHVIYMXWKPTTSH-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.26
Rot. Bonds4

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine (PubChem CID 114937154) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
PubChem CID114937154
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
SMILESCOc1ccc(C(CN)N2CCCN3CCCC3C2)cn1
InChIInChI=1S/C16H26N4O/c1-21-16-6-5-13(11-18-16)15(10-17)20-9-3-8-19-7-2-4-14(19)12-20/h5-6,11,14-15H,2-4,7-10,12,17H2,1H3
InChIKeyCHVIYMXWKPTTSH-UHFFFAOYSA-N
XLogP1.26
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine 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

2-(3-ethylpiperidin-1-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114937023
2-(4-cyclopropylpiperazin-1-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114937069
2-(6-methoxy-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 114937035
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63649279
2-(3,3-diethylpyrrolidin-1-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114937246
2-(6-methoxy-3-pyridinyl)-2-(2-methylazepan-1-yl)ethanamine
CID 114937183
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524407
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
CID 63150024
2-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 63171544
2-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926602
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine
CID 63149837
2-(3,4-dimethylphenyl)-2-(3-methoxypiperidin-1-yl)ethanamine
CID 102965080

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine (CID 114937154) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine is COc1ccc(C(CN)N2CCCN3CCCC3C2)cn1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine?
The InChIKey is CHVIYMXWKPTTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-21-16-6-5-13(11-18-16)15(10-17)20-9-3-8-19-7-2-4-14(19)12-20/h5-6,11,14-15H,2-4,7-10,12,17H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine has a molecular weight of 290.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine is sourced from PubChem (CID 114937154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).