[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride

C23H27ClN4O3 — CID 154884508

IUPAC[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cc1OCCN.Cl
InChIInChI=1S/C23H26N4O3.ClH/c1-29-20-8-7-17(15-21(20)30-14-11-24)23(28)27-12-9-18-19(10-13-27)25-26-22(18)16-5-3-2-4-6-16;/h2-8,15H,9-14,24H2,1H3,(H,25,26);1H
InChIKeySWLFHLBDHBGUFZ-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.09
Rot. Bonds6

About [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride

[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride (PubChem CID 154884508) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
PubChem CID154884508
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cc1OCCN.Cl
InChIInChI=1S/C23H26N4O3.ClH/c1-29-20-8-7-17(15-21(20)30-14-11-24)23(28)27-12-9-18-19(10-13-27)25-26-22(18)16-5-3-2-4-6-16;/h2-8,15H,9-14,24H2,1H3,(H,25,26);1H
InChIKeySWLFHLBDHBGUFZ-UHFFFAOYSA-N
XLogP3.09
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride with MolForge

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Related Compounds

(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
(6-methoxy-3-pyridinyl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185464
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
(4-butoxy-3-ethoxyphenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750248
2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475
acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 154904873
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146039006
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
3-(2-aminoethoxy)-4-methoxy-N-methyl-N-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]benzamide
CID 126433353
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(4-phenyl-1H-imidazol-5-yl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 56754225
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride (CID 154884508) is [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride is COc1ccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cc1OCCN.Cl.
What is the InChIKey of [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride?
The InChIKey is SWLFHLBDHBGUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.ClH/c1-29-20-8-7-17(15-21(20)30-14-11-24)23(28)27-12-9-18-19(10-13-27)25-26-22(18)16-5-3-2-4-6-16;/h2-8,15H,9-14,24H2,1H3,(H,25,26);1H.
What are the key properties of [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride?
[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride is sourced from PubChem (CID 154884508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).