6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen

C27H41N3O2 — CID 142563028

IUPAC6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen
SMILESCCCCCNC1CCC(COCNc2cc3cc(-c4ccc(C)o4)ccc3cn2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H37N3O2.2H2/c1-3-4-5-14-28-25-11-7-21(8-12-25)18-31-19-30-27-16-24-15-22(9-10-23(24)17-29-27)26-13-6-20(2)32-26;;/h6,9-10,13,15-17,21,25,28H,3-5,7-8,11-12,14,18-19H2,1-2H3,(H,29,30);2*1H
InChIKeyRFKYDYIAWLXWGL-UHFFFAOYSA-N
MW439.64 g/mol
LogP7.02
Rot. Bonds11

About 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen

6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen (PubChem CID 142563028) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen.

Molecular Properties

Compound Name6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen
PubChem CID142563028
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen
SMILESCCCCCNC1CCC(COCNc2cc3cc(-c4ccc(C)o4)ccc3cn2)CC1.[H][H].[H][H]
InChIInChI=1S/C27H37N3O2.2H2/c1-3-4-5-14-28-25-11-7-21(8-12-25)18-31-19-30-27-16-24-15-22(9-10-23(24)17-29-27)26-13-6-20(2)32-26;;/h6,9-10,13,15-17,21,25,28H,3-5,7-8,11-12,14,18-19H2,1-2H3,(H,29,30);2*1H
InChIKeyRFKYDYIAWLXWGL-UHFFFAOYSA-N
XLogP7.02
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-6-(5-methylfuran-2-yl)isoquinolin-3-amine
CID 142563003
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
CID 138580127
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
CID 138580286
4-[[4-(4-methoxyphenyl)phenoxy]methyl]-N-propylcyclohexan-1-amine
CID 130450362
7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine
CID 68758800
4-N-butyl-1-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-N-propylpiperidine-1,4-diamine
CID 142562747
N-[3-[5-(3-methoxy-4-methylphenyl)-1,3-oxazol-2-yl]propyl]cyclopropanamine
CID 65187137
4-N-[2-(cyclopropylmethoxy)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 114098683
N-cyclopropyl-N'-(5-methoxy-2-pyridinyl)propane-1,3-diamine
CID 106504375
N-[3-[5-(3-chloro-4-methylphenyl)-1,3-oxazol-2-yl]propyl]cyclopropanamine
CID 65187330
4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559201

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen?
The IUPAC name of 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen (CID 142563028) is 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen.
What is the SMILES notation for 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen?
The canonical SMILES for 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen is CCCCCNC1CCC(COCNc2cc3cc(-c4ccc(C)o4)ccc3cn2)CC1.[H][H].[H][H].
What is the InChIKey of 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen?
The InChIKey is RFKYDYIAWLXWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2.2H2/c1-3-4-5-14-28-25-11-7-21(8-12-25)18-31-19-30-27-16-24-15-22(9-10-23(24)17-29-27)26-13-6-20(2)32-26;;/h6,9-10,13,15-17,21,25,28H,3-5,7-8,11-12,14,18-19H2,1-2H3,(H,29,30);2*1H.
What are the key properties of 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen?
6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen has a molecular weight of 439.64 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylfuran-2-yl)-N-[[4-(pentylamino)cyclohexyl]methoxymethyl]isoquinolin-3-amine;molecular hydrogen is sourced from PubChem (CID 142563028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).