3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline

C45H52N6 — CID 159221807

IUPAC3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCC(Cc3cccc4cnccc34)CC2)c1.Nc1cccc(CNC2CCC(Cc3cccc4cnccc34)CC2)c1
InChIInChI=1S/C23H27N3.C22H25N3/c24-21-6-1-3-18(14-21)15-26-22-9-7-17(8-10-22)13-19-4-2-5-20-16-25-12-11-23(19)20;23-21-6-1-3-18(14-21)16-25-11-8-17(9-12-25)13-19-4-2-5-20-15-24-10-7-22(19)20/h1-6,11-12,14,16-17,22,26H,7-10,13,15,24H2;1-7,10,14-15,17H,8-9,11-13,16,23H2
InChIKeyKRUBRUCUQUSFBV-UHFFFAOYSA-N
MW676.95 g/mol
LogP8.98
Rot. Bonds9

About 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline

3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline (PubChem CID 159221807) has the molecular formula C45H52N6 and a molecular weight of 676.95 g/mol. Its IUPAC name is 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline
PubChem CID159221807
Molecular FormulaC45H52N6
Molecular Weight676.95 g/mol
Exact Mass676.43
IUPAC Name3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline
SMILESNc1cccc(CN2CCC(Cc3cccc4cnccc34)CC2)c1.Nc1cccc(CNC2CCC(Cc3cccc4cnccc34)CC2)c1
InChIInChI=1S/C23H27N3.C22H25N3/c24-21-6-1-3-18(14-21)15-26-22-9-7-17(8-10-22)13-19-4-2-5-20-16-25-12-11-23(19)20;23-21-6-1-3-18(14-21)16-25-11-8-17(9-12-25)13-19-4-2-5-20-15-24-10-7-22(19)20/h1-6,11-12,14,16-17,22,26H,7-10,13,15,24H2;1-7,10,14-15,17H,8-9,11-13,16,23H2
InChIKeyKRUBRUCUQUSFBV-UHFFFAOYSA-N
XLogP8.98
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline with MolForge

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Related Compounds

5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
CID 157122362
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
N-(isoquinolin-5-ylmethyl)cyclopentanamine
CID 55119141
N-(isoquinolin-5-ylmethyl)cyclooctanamine
CID 62822995
4-[[(1-benzylpiperidin-4-yl)amino]methyl]pyridin-3-amine
CID 18321349
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
1-(1-ethylpiperidin-4-yl)-N-(isoquinolin-5-ylmethyl)methanamine
CID 62825481
5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
CID 159974796
propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 153051649
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline?
The IUPAC name of 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline (CID 159221807) is 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline?
The canonical SMILES for 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline is Nc1cccc(CN2CCC(Cc3cccc4cnccc34)CC2)c1.Nc1cccc(CNC2CCC(Cc3cccc4cnccc34)CC2)c1.
What is the InChIKey of 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline?
The InChIKey is KRUBRUCUQUSFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3.C22H25N3/c24-21-6-1-3-18(14-21)15-26-22-9-7-17(8-10-22)13-19-4-2-5-20-16-25-12-11-23(19)20;23-21-6-1-3-18(14-21)16-25-11-8-17(9-12-25)13-19-4-2-5-20-15-24-10-7-22(19)20/h1-6,11-12,14,16-17,22,26H,7-10,13,15,24H2;1-7,10,14-15,17H,8-9,11-13,16,23H2.
What are the key properties of 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline?
3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline has a molecular weight of 676.95 g/mol, XLogP of 8.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(isoquinolin-5-ylmethyl)cyclohexyl]amino]methyl]aniline;3-[[4-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 159221807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).