(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide

C27H33ClN4O2 — CID 167104071

IUPAC(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(/C=C\C(C#Cc1c(N)ncc2ccc(Cl)cc12)=C(C)C)C(=O)NCC(O)CN(CC)CC
InChIInChI=1S/C27H33ClN4O2/c1-6-32(7-2)17-23(33)16-31-27(34)19(5)8-9-20(18(3)4)11-13-24-25-14-22(28)12-10-21(25)15-30-26(24)29/h8-10,12,14-15,23,33H,5-7,16-17H2,1-4H3,(H2,29,30)(H,31,34)/b9-8-
InChIKeyIQOXCZPFSXSULE-HJWRWDBZSA-N
MW481.04 g/mol
LogP4.09
Rot. Bonds9

About (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide

(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide (PubChem CID 167104071) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
PubChem CID167104071
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(/C=C\C(C#Cc1c(N)ncc2ccc(Cl)cc12)=C(C)C)C(=O)NCC(O)CN(CC)CC
InChIInChI=1S/C27H33ClN4O2/c1-6-32(7-2)17-23(33)16-31-27(34)19(5)8-9-20(18(3)4)11-13-24-25-14-22(28)12-10-21(25)15-30-26(24)29/h8-10,12,14-15,23,33H,5-7,16-17H2,1-4H3,(H2,29,30)(H,31,34)/b9-8-
InChIKeyIQOXCZPFSXSULE-HJWRWDBZSA-N
XLogP4.09
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 134276935
5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
CID 134276716
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
CID 142291187
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
CID 142291148
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[4-(3-amino-6-chloroisoquinolin-4-yl)imidazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276880
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
CID 160537649

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide?
The IUPAC name of (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide (CID 167104071) is (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide.
What is the SMILES notation for (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide?
The canonical SMILES for (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide is C=C(/C=C\C(C#Cc1c(N)ncc2ccc(Cl)cc12)=C(C)C)C(=O)NCC(O)CN(CC)CC.
What is the InChIKey of (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide?
The InChIKey is IQOXCZPFSXSULE-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-6-32(7-2)17-23(33)16-31-27(34)19(5)8-9-20(18(3)4)11-13-24-25-14-22(28)12-10-21(25)15-30-26(24)29/h8-10,12,14-15,23,33H,5-7,16-17H2,1-4H3,(H2,29,30)(H,31,34)/b9-8-.
What are the key properties of (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide?
(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide has a molecular weight of 481.04 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide is sourced from PubChem (CID 167104071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).