N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C22H30N4 — CID 126741238

IUPACN-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESc1ccc2c(c1)CN[C@H]2CNCCCCN[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H30N4/c1-2-10-19-18(7-1)15-26-21(19)16-23-12-3-4-13-24-20-11-5-8-17-9-6-14-25-22(17)20/h1-2,6-7,9-10,14,20-21,23-24,26H,3-5,8,11-13,15-16H2/t20-,21-/m0/s1
InChIKeyPVSRLLWNNLZRTK-SFTDATJTSA-N
MW350.51 g/mol
LogP3.26
Rot. Bonds8

About N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 126741238) has the molecular formula C22H30N4 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID126741238
Molecular FormulaC22H30N4
Molecular Weight350.51 g/mol
Exact Mass350.25
IUPAC NameN-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESc1ccc2c(c1)CN[C@H]2CNCCCCN[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H30N4/c1-2-10-19-18(7-1)15-26-21(19)16-23-12-3-4-13-24-20-11-5-8-17-9-6-14-25-22(17)20/h1-2,6-7,9-10,14,20-21,23-24,26H,3-5,8,11-13,15-16H2/t20-,21-/m0/s1
InChIKeyPVSRLLWNNLZRTK-SFTDATJTSA-N
XLogP3.26
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine with MolForge

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Related Compounds

5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentan-1-ol
CID 107316747
N-hex-5-ynyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 114158536
N'-(5,6,7,8-tetrahydroquinolin-8-yl)hexane-1,6-diamine
CID 142667915
5-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-4-N-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]pentane-1,4-diamine
CID 67817507
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79080172
N-(3-ethoxypropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79080293
N-(cyclopentylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79079348
N',N'-diethyl-N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]ethane-1,2-diamine
CID 97132888
(8S)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 11736560
N-[[4-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 71026047
5-pyridin-2-yl-1-N-(5,6,7,8-tetrahydroquinolin-8-yl)pentane-1,4-diamine
CID 154305094
N-prop-2-ynyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 79079711

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 126741238) is N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is c1ccc2c(c1)CN[C@H]2CNCCCCN[C@H]1CCCc2cccnc21.
What is the InChIKey of N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is PVSRLLWNNLZRTK-SFTDATJTSA-N. The full InChI is InChI=1S/C22H30N4/c1-2-10-19-18(7-1)15-26-21(19)16-23-12-3-4-13-24-20-11-5-8-17-9-6-14-25-22(17)20/h1-2,6-7,9-10,14,20-21,23-24,26H,3-5,8,11-13,15-16H2/t20-,21-/m0/s1.
What are the key properties of N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 350.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2,3-dihydro-1H-isoindol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 126741238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).