trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine

C20H28N4 — CID 154569415

IUPACtrans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@H](CN2CCc3[nH]nc(-c4ccccc4)c3CC2)C1
InChIInChI=1S/C20H28N4/c21-17-8-4-5-15(13-17)14-24-11-9-18-19(10-12-24)22-23-20(18)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14,21H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyCWRHBCZMTYVAEO-RDJZCZTQSA-N
MW324.47 g/mol
LogP2.99
Rot. Bonds3

About trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine

trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine (PubChem CID 154569415) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
PubChem CID154569415
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Nametrans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@H](CN2CCc3[nH]nc(-c4ccccc4)c3CC2)C1
InChIInChI=1S/C20H28N4/c21-17-8-4-5-15(13-17)14-24-11-9-18-19(10-12-24)22-23-20(18)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14,21H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyCWRHBCZMTYVAEO-RDJZCZTQSA-N
XLogP2.99
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154569743
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154821382
6-(1H-imidazol-5-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155505818
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
CID 146046666
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155492074
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide
CID 154565868
azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571618
2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-piperidin-4-ylethanol;dihydrochloride
CID 154919752

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine (CID 154569415) is trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine is N[C@H]1CCC[C@H](CN2CCc3[nH]nc(-c4ccccc4)c3CC2)C1.
What is the InChIKey of trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine?
The InChIKey is CWRHBCZMTYVAEO-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H28N4/c21-17-8-4-5-15(13-17)14-24-11-9-18-19(10-12-24)22-23-20(18)16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14,21H2,(H,22,23)/t15-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine?
trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine has a molecular weight of 324.47 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 154569415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).