(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride

C18H33Cl2N3O — CID 154912377

IUPAC(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride
SMILESCN(CCCN1CCCCCC1)C(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@@H]1C2.Cl.Cl
InChIInChI=1S/C18H31N3O.2ClH/c1-20(9-6-12-21-10-4-2-3-5-11-21)18(22)16-14-7-8-15(13-14)17(16)19;;/h7-8,14-17H,2-6,9-13,19H2,1H3;2*1H/t14-,15+,16-,17+;;/m1../s1
InChIKeyZVVKVZOHMKWTDE-BCAJUFOOSA-N
MW378.39 g/mol
LogP2.70
Rot. Bonds5

About (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride

(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride (PubChem CID 154912377) has the molecular formula C18H33Cl2N3O and a molecular weight of 378.39 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride
PubChem CID154912377
Molecular FormulaC18H33Cl2N3O
Molecular Weight378.39 g/mol
Exact Mass377.20
IUPAC Name(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride
SMILESCN(CCCN1CCCCCC1)C(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@@H]1C2.Cl.Cl
InChIInChI=1S/C18H31N3O.2ClH/c1-20(9-6-12-21-10-4-2-3-5-11-21)18(22)16-14-7-8-15(13-14)17(16)19;;/h7-8,14-17H,2-6,9-13,19H2,1H3;2*1H/t14-,15+,16-,17+;;/m1../s1
InChIKeyZVVKVZOHMKWTDE-BCAJUFOOSA-N
XLogP2.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

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CID 58166023
N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122559026
N-[2-(azepan-1-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
CID 154910983
(2S)-N-methyl-N-(3-pyrrolidin-1-ylpropyl)morpholine-2-carboxamide
CID 125443618
(2R)-N-methyl-N-(3-pyrrolidin-1-ylpropyl)morpholine-2-carboxamide
CID 125443617
methyl N-methyl-N-(6-piperidin-1-ylhexyl)carbamate
CID 110459514
N'-methyl-N'-(3-piperidin-1-ylpropyl)propane-1,3-diamine
CID 155107025
N-methyl-N-[6-[methyl(3-piperidin-1-ylpropanoyl)amino]hexyl]-3-piperidin-1-ylpropanamide
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(E)-N-methyl-N-(6-piperidin-1-ylhexyl)but-2-enamide
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N-methyl-4-(4-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 131950645
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride?
The IUPAC name of (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride (CID 154912377) is (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride.
What is the SMILES notation for (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride?
The canonical SMILES for (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride is CN(CCCN1CCCCCC1)C(=O)[C@H]1[C@@H](N)[C@H]2C=C[C@@H]1C2.Cl.Cl.
What is the InChIKey of (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride?
The InChIKey is ZVVKVZOHMKWTDE-BCAJUFOOSA-N. The full InChI is InChI=1S/C18H31N3O.2ClH/c1-20(9-6-12-21-10-4-2-3-5-11-21)18(22)16-14-7-8-15(13-14)17(16)19;;/h7-8,14-17H,2-6,9-13,19H2,1H3;2*1H/t14-,15+,16-,17+;;/m1../s1.
What are the key properties of (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride?
(1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride has a molecular weight of 378.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-amino-N-[3-(azepan-1-yl)propyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154912377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).