[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate

C25H29ClN6O3 — CID 142291148

IUPAC[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(C(=O)NCC(O)CN(CC)CC)cc1)c1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C25H29ClN6O3/c1-3-32(4-2)14-19(33)13-31-25(34)16-7-5-15(6-8-16)23(28)35-24(29)21-20-11-18(26)10-9-17(20)12-30-22(21)27/h5-12,19,28-29,33H,3-4,13-14H2,1-2H3,(H2,27,30)(H,31,34)/b28-23+,29-24-
InChIKeyKOZPQPZSCZSHKZ-ABHBNJMISA-N
MW497.00 g/mol
LogP3.27
Rot. Bonds9

About [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate

[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate (PubChem CID 142291148) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate.

Molecular Properties

Compound Name[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
PubChem CID142291148
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(C(=O)NCC(O)CN(CC)CC)cc1)c1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C25H29ClN6O3/c1-3-32(4-2)14-19(33)13-31-25(34)16-7-5-15(6-8-16)23(28)35-24(29)21-20-11-18(26)10-9-17(20)12-30-22(21)27/h5-12,19,28-29,33H,3-4,13-14H2,1-2H3,(H2,27,30)(H,31,34)/b28-23+,29-24-
InChIKeyKOZPQPZSCZSHKZ-ABHBNJMISA-N
XLogP3.27
TPSA148.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
4-[4-(3-amino-6-chloroisoquinolin-4-yl)imidazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276880
5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
CID 134276716
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
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-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
CID 142291187
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
CID 167104071
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276930

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate?
The IUPAC name of [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate (CID 142291148) is [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate.
What is the SMILES notation for [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate?
The canonical SMILES for [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(C(=O)NCC(O)CN(CC)CC)cc1)c1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate?
The InChIKey is KOZPQPZSCZSHKZ-ABHBNJMISA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-3-32(4-2)14-19(33)13-31-25(34)16-7-5-15(6-8-16)23(28)35-24(29)21-20-11-18(26)10-9-17(20)12-30-22(21)27/h5-12,19,28-29,33H,3-4,13-14H2,1-2H3,(H2,27,30)(H,31,34)/b28-23+,29-24-.
What are the key properties of [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate?
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate has a molecular weight of 497.00 g/mol, XLogP of 3.27, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate is sourced from PubChem (CID 142291148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).