[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C21H34ClN3O2 — CID 119486324

IUPAC[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C21H33N3O2.ClH/c22-12-14-3-5-23(13-14)19(25)18-2-1-4-24(18)20(26)21-9-15-6-16(10-21)8-17(7-15)11-21;/h14-18H,1-13,22H2;1H
InChIKeyCIVORNMDLYZVGV-UHFFFAOYSA-N
MW395.98 g/mol
LogP2.42
Rot. Bonds3

About [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119486324) has the molecular formula C21H34ClN3O2 and a molecular weight of 395.98 g/mol. Its IUPAC name is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119486324
Molecular FormulaC21H34ClN3O2
Molecular Weight395.98 g/mol
Exact Mass395.23
IUPAC Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C21H33N3O2.ClH/c22-12-14-3-5-23(13-14)19(25)18-2-1-4-24(18)20(26)21-9-15-6-16(10-21)8-17(7-15)11-21;/h14-18H,1-13,22H2;1H
InChIKeyCIVORNMDLYZVGV-UHFFFAOYSA-N
XLogP2.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397972
1-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 51969018
[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713542
[(2R)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 124628785
[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512274
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 119402982
4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]morpholine-2-carboxylic acid
CID 119238863
2-[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanamide
CID 75534006
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 119483476
[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone
CID 95668203
1-[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496847
2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119484973

Frequently Asked Questions

What is the IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119486324) is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is Cl.NCC1CCN(C(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is CIVORNMDLYZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.ClH/c22-12-14-3-5-23(13-14)19(25)18-2-1-4-24(18)20(26)21-9-15-6-16(10-21)8-17(7-15)11-21;/h14-18H,1-13,22H2;1H.
What are the key properties of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 395.98 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119486324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).