1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea

C38H42N10O2 — CID 155518395

IUPAC1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCN(Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1)Cc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIInChI=1S/C38H42N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,33H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H,40,41)(H2,39,42,43,50)
InChIKeyJFZKYPJKWAMWMK-UHFFFAOYSA-N
MW670.82 g/mol
LogP6.17
Rot. Bonds10

About 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea

1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 155518395) has the molecular formula C38H42N10O2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID155518395
Molecular FormulaC38H42N10O2
Molecular Weight670.82 g/mol
Exact Mass670.35
IUPAC Name1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCN(Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1)Cc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIInChI=1S/C38H42N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,33H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H,40,41)(H2,39,42,43,50)
InChIKeyJFZKYPJKWAMWMK-UHFFFAOYSA-N
XLogP6.17
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The IUPAC name of 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 155518395) is 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.
What is the SMILES notation for 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The canonical SMILES for 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is CN(Cc1ccnc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)c1)Cc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1.
What is the InChIKey of 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is JFZKYPJKWAMWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,33H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H,40,41)(H2,39,42,43,50).
What are the key properties of 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 670.82 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[methyl-[[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]methyl]amino]methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 155518395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).