[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol

C26H31ClN4O — CID 138724503

IUPAC[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol
SMILESNc1ncc2ccc(Cl)cc2c1/C=C/c1ccc(C(O)NCCCN2CCCCC2)cc1
InChIInChI=1S/C26H31ClN4O/c27-22-11-10-21-18-30-25(28)23(24(21)17-22)12-7-19-5-8-20(9-6-19)26(32)29-13-4-16-31-14-2-1-3-15-31/h5-12,17-18,26,29,32H,1-4,13-16H2,(H2,28,30)/b12-7+
InChIKeyDLTBTUQPHXGXNE-KPKJPENVSA-N
MW451.01 g/mol
LogP5.10
Rot. Bonds8

About [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol

[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol (PubChem CID 138724503) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol.

Molecular Properties

Compound Name[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol
PubChem CID138724503
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol
SMILESNc1ncc2ccc(Cl)cc2c1/C=C/c1ccc(C(O)NCCCN2CCCCC2)cc1
InChIInChI=1S/C26H31ClN4O/c27-22-11-10-21-18-30-25(28)23(24(21)17-22)12-7-19-5-8-20(9-6-19)26(32)29-13-4-16-31-14-2-1-3-15-31/h5-12,17-18,26,29,32H,1-4,13-16H2,(H2,28,30)/b12-7+
InChIKeyDLTBTUQPHXGXNE-KPKJPENVSA-N
XLogP5.10
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.10
H-Bond Donors ≤ 53
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'}

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Related Compounds

[4-[6-Amino-5-(3-chloro-4-fluorophenyl)-3-pyridinyl]phenyl]methanol
CID 155558277
[3-[2-Amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]methanol
CID 70694476
2-(4-Chloro-3-fluorophenyl)-2-[[hydroxy-[3-(2-hydroxyethylamino)isoquinolin-6-yl]methyl]amino]ethanol
CID 123463059
[1-Amino-7-(3-fluorophenyl)isoquinolin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylamino]methanol
CID 123619417
[4-[2-[2-Amino-5-(4-chlorophenyl)-3-pyridinyl]ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]methanol
CID 156555988
1-[[[4-[2-(3-Amino-6-chloroisoquinolin-4-yl)ethynyl]-2-fluorophenyl]-hydroxymethyl]amino]-3-(diethylamino)propan-2-ol
CID 167104055
6-[2-Amino-5-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 167196887
6-[2-Amino-5-[4-[1-(2-fluoroethyl)piperidin-3-yl]phenyl]-3-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-1-ol
CID 167196891
2-[4-Chloro-7-[hydroxy(phenyl)methyl]isoquinolin-1-yl]guanidine
CID 21192466
2-[[4-[[Bis[2-[methyl(pyridin-2-yl)amino]ethyl]amino]methyl]phenyl]methylamino]-1-(3-chlorophenyl)ethanol
CID 24810423
(4-{3-[5-(4-Chloro-phenyl)-pyridin-2-ylamino]-propyl}-phenyl)-methanol
CID 58877808
(1R,2S)-2-amino-1-[4-(6-amino-3-pyridinyl)phenyl]-2-(4-chlorophenyl)ethanol
CID 59446306

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol?
The IUPAC name of [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol (CID 138724503) is [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol.
What is the SMILES notation for [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol?
The canonical SMILES for [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol is Nc1ncc2ccc(Cl)cc2c1/C=C/c1ccc(C(O)NCCCN2CCCCC2)cc1.
What is the InChIKey of [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol?
The InChIKey is DLTBTUQPHXGXNE-KPKJPENVSA-N. The full InChI is InChI=1S/C26H31ClN4O/c27-22-11-10-21-18-30-25(28)23(24(21)17-22)12-7-19-5-8-20(9-6-19)26(32)29-13-4-16-31-14-2-1-3-15-31/h5-12,17-18,26,29,32H,1-4,13-16H2,(H2,28,30)/b12-7+.
What are the key properties of [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol?
[4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol has a molecular weight of 451.01 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]phenyl]-(3-piperidin-1-ylpropylamino)methanol is sourced from PubChem (CID 138724503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).