3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone

C16H29N3O — CID 79938168

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone
SMILESNCC1(C(=O)N2CCN3CCCC3C2)CCCCCC1
InChIInChI=1S/C16H29N3O/c17-13-16(7-3-1-2-4-8-16)15(20)19-11-10-18-9-5-6-14(18)12-19/h14H,1-13,17H2
InChIKeyGPHPOYJVENVYGC-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.59
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone (PubChem CID 79938168) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone
PubChem CID79938168
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone
SMILESNCC1(C(=O)N2CCN3CCCC3C2)CCCCCC1
InChIInChI=1S/C16H29N3O/c17-13-16(7-3-1-2-4-8-16)15(20)19-11-10-18-9-5-6-14(18)12-19/h14H,1-13,17H2
InChIKeyGPHPOYJVENVYGC-UHFFFAOYSA-N
XLogP1.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)cyclopropyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 80599587
[1-(aminomethyl)-3-methylcyclobutyl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 80599475
(3S)-1-[1-(aminomethyl)cycloheptanecarbonyl]piperidine-3-carboxylic acid
CID 115444265
[1-(aminomethyl)cyclohexyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895786
[1-(aminomethyl)cyclopentyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 94008212
[1-(aminomethyl)cyclohexyl]-(3,4-dimethylpiperazin-1-yl)methanone
CID 63609214
[1-(aminomethyl)cyclopentyl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79938244
[4-(aminomethyl)oxan-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 62367937
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
CID 80591243
1-[1-(aminomethyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115448527
[1-(aminomethyl)cyclopentyl]-(azepan-1-yl)methanone;hydrochloride
CID 119669538
[1-(aminomethyl)cyclopentyl]-[3-(dimethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119874483

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone (CID 79938168) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone is NCC1(C(=O)N2CCN3CCCC3C2)CCCCCC1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone?
The InChIKey is GPHPOYJVENVYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c17-13-16(7-3-1-2-4-8-16)15(20)19-11-10-18-9-5-6-14(18)12-19/h14H,1-13,17H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone has a molecular weight of 279.43 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(aminomethyl)cycloheptyl]methanone is sourced from PubChem (CID 79938168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).