(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine

C18H25N3 — CID 58080820

IUPAC(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine
SMILESCCCCN[C@H]1CCN(Cc2ccc3cnccc3c2)C1
InChIInChI=1S/C18H25N3/c1-2-3-8-20-18-7-10-21(14-18)13-15-4-5-17-12-19-9-6-16(17)11-15/h4-6,9,11-12,18,20H,2-3,7-8,10,13-14H2,1H3/t18-/m0/s1
InChIKeyABJUSDMECNZVBK-SFHVURJKSA-N
MW283.42 g/mol
LogP3.20
Rot. Bonds6

About (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine

(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine (PubChem CID 58080820) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine
PubChem CID58080820
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine
SMILESCCCCN[C@H]1CCN(Cc2ccc3cnccc3c2)C1
InChIInChI=1S/C18H25N3/c1-2-3-8-20-18-7-10-21(14-18)13-15-4-5-17-12-19-9-6-16(17)11-15/h4-6,9,11-12,18,20H,2-3,7-8,10,13-14H2,1H3/t18-/m0/s1
InChIKeyABJUSDMECNZVBK-SFHVURJKSA-N
XLogP3.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 167920936
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
5-[(3S)-1-(isoquinolin-6-ylmethyl)piperidin-3-yl]-1,3,4-oxadiazol-2-amine
CID 164634075
1-[(3,4-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 43555074
1-benzyl-N-butylpiperidin-4-amine
CID 11253643
methane;6-[[(6R)-6-methyl-1,4-diazocan-1-yl]methyl]isoquinoline
CID 159544470
tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58080852
1-cyclopropyl-N-(isoquinolin-6-ylmethyl)piperidin-4-amine
CID 107037982
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 68593513

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine (CID 58080820) is (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine is CCCCN[C@H]1CCN(Cc2ccc3cnccc3c2)C1.
What is the InChIKey of (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine?
The InChIKey is ABJUSDMECNZVBK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N3/c1-2-3-8-20-18-7-10-21(14-18)13-15-4-5-17-12-19-9-6-16(17)11-15/h4-6,9,11-12,18,20H,2-3,7-8,10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine?
(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine has a molecular weight of 283.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 58080820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).