N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

C20H30N4O2 — CID 134099257

IUPACN,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)C1NNC2CCN(CC3CCOc4ccccc4C3)CC21
InChIInChI=1S/C20H30N4O2/c1-23(2)20(25)19-16-13-24(9-7-17(16)21-22-19)12-14-8-10-26-18-6-4-3-5-15(18)11-14/h3-6,14,16-17,19,21-22H,7-13H2,1-2H3
InChIKeyJQKZIPMZZSQKNG-UHFFFAOYSA-N
MW358.49 g/mol
LogP0.88
Rot. Bonds3

About N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 134099257) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID134099257
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)C1NNC2CCN(CC3CCOc4ccccc4C3)CC21
InChIInChI=1S/C20H30N4O2/c1-23(2)20(25)19-16-13-24(9-7-17(16)21-22-19)12-14-8-10-26-18-6-4-3-5-15(18)11-14/h3-6,14,16-17,19,21-22H,7-13H2,1-2H3
InChIKeyJQKZIPMZZSQKNG-UHFFFAOYSA-N
XLogP0.88
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-amine
CID 97269079
N,N,2-trimethyl-7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 72911547
N,N-dimethyl-5-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 97285403
4-[[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperidin-4-yl]methyl]morpholine
CID 97284836
3-[4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]propanamide
CID 97273648
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-[1-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276178
1-[1-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]azetidin-3-yl]piperidine
CID 97276179
4,4-difluoro-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
CID 72897669
1-(2-methoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
CID 72854815

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide (CID 134099257) is N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide is CN(C)C(=O)C1NNC2CCN(CC3CCOc4ccccc4C3)CC21.
What is the InChIKey of N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is JQKZIPMZZSQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-23(2)20(25)19-16-13-24(9-7-17(16)21-22-19)12-14-8-10-26-18-6-4-3-5-15(18)11-14/h3-6,14,16-17,19,21-22H,7-13H2,1-2H3.
What are the key properties of N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?
N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 134099257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).