1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea

C37H40N9O2+ — CID 91597587

IUPAC1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea
SMILESCOc1ccc(Cn2c3ncc4c(c3c[n+]2CCNC2CCc3c(cnc5[nH]ncc35)C2)CCC(NC(=O)Nc2ccccc2)C4)cc1
InChIInChI=1S/C37H39N9O2/c1-48-30-11-7-24(8-12-30)22-46-36-34(32-14-10-29(18-26(32)20-40-36)43-37(47)42-27-5-3-2-4-6-27)23-45(46)16-15-38-28-9-13-31-25(17-28)19-39-35-33(31)21-41-44-35/h2-8,11-12,19-21,23,28-29,38H,9-10,13-18,22H2,1H3,(H2-,39,41,42,43,44,47)/p+1
InChIKeyLGOJLBPEDURBFW-UHFFFAOYSA-O
MW642.79 g/mol
LogP4.48
Rot. Bonds9

About 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea

1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea (PubChem CID 91597587) has the molecular formula C37H40N9O2+ and a molecular weight of 642.79 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea
PubChem CID91597587
Molecular FormulaC37H40N9O2+
Molecular Weight642.79 g/mol
Exact Mass642.33
IUPAC Name1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea
SMILESCOc1ccc(Cn2c3ncc4c(c3c[n+]2CCNC2CCc3c(cnc5[nH]ncc35)C2)CCC(NC(=O)Nc2ccccc2)C4)cc1
InChIInChI=1S/C37H39N9O2/c1-48-30-11-7-24(8-12-30)22-46-36-34(32-14-10-29(18-26(32)20-40-36)43-37(47)42-27-5-3-2-4-6-27)23-45(46)16-15-38-28-9-13-31-25(17-28)19-39-35-33(31)21-41-44-35/h2-8,11-12,19-21,23,28-29,38H,9-10,13-18,22H2,1H3,(H2-,39,41,42,43,44,47)/p+1
InChIKeyLGOJLBPEDURBFW-UHFFFAOYSA-O
XLogP4.48
TPSA125.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
CID 25218691
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 11552514
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
(3-(1H-pyrazol-4-yl)pyrrolidin-1-yl)(4-(5-(4-methoxyphenyl)pyrimidin-2-yl)-3,4-dihydroquinoxalin-1(2H)-yl)methanone
CID 52918012
4-N-(1H-indazol-5-yl)-2-N-[2-(1H-indol-3-yl)ethyl]-7-methoxyquinazoline-2,4-diamine
CID 137632050
N-[4-[3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]acetamide
CID 164618641
[4-[3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]urea
CID 164619035
6-N-[(4-methoxyphenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168285994
2-N-(1H-indazol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-7-methoxyquinazoline-2,4-diamine
CID 137643540
(4S)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-[(4-methoxyphenyl)methyl]-4-propan-2-ylimidazolidin-2-one
CID 67034874
(R)-9-(4-methoxybenzyl)-6-methyl-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyridin-4-yl)-8,9-dihydro-1,2,2a1,6,8-pentaazabenzo[cd]azulen-7(6H)-one
CID 118146403
1-(3,4-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033950

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea (CID 91597587) is 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea is COc1ccc(Cn2c3ncc4c(c3c[n+]2CCNC2CCc3c(cnc5[nH]ncc35)C2)CCC(NC(=O)Nc2ccccc2)C4)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea?
The InChIKey is LGOJLBPEDURBFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39N9O2/c1-48-30-11-7-24(8-12-30)22-46-36-34(32-14-10-29(18-26(32)20-40-36)43-37(47)42-27-5-3-2-4-6-27)23-45(46)16-15-38-28-9-13-31-25(17-28)19-39-35-33(31)21-41-44-35/h2-8,11-12,19-21,23,28-29,38H,9-10,13-18,22H2,1H3,(H2-,39,41,42,43,44,47)/p+1.
What are the key properties of 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea?
1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea has a molecular weight of 642.79 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methyl]-2-[2-(6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinolin-7-ylamino)ethyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-2-ium-7-yl]-3-phenylurea is sourced from PubChem (CID 91597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).