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

C37H39N9O2 — CID 155569334

IUPAC1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea
SMILESO=C(Nc1cc(CCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48)
InChIKeyZETZOOFGTLYZGU-UHFFFAOYSA-N
MW641.78 g/mol
LogP6.32
Rot. Bonds9

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

1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea (PubChem CID 155569334) has the molecular formula C37H39N9O2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea
PubChem CID155569334
Molecular FormulaC37H39N9O2
Molecular Weight641.78 g/mol
Exact Mass641.32
IUPAC Name1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea
SMILESO=C(Nc1cc(CCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIInChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48)
InChIKeyZETZOOFGTLYZGU-UHFFFAOYSA-N
XLogP6.32
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea?
The IUPAC name of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea (CID 155569334) is 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea?
The canonical SMILES for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea is O=C(Nc1cc(CCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O.
What is the InChIKey of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea?
The InChIKey is ZETZOOFGTLYZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N9O2/c47-36-28-10-7-13-31(34(28)32-14-5-6-20-46(32)36)41-37(48)42-33-22-24(17-18-38-33)15-16-25-23-45(44-43-25)21-19-39-35-26-8-1-3-11-29(26)40-30-12-4-2-9-27(30)35/h1,3,7-8,10-11,13,17-18,22-23,32H,2,4-6,9,12,14-16,19-21H2,(H,39,40)(H2,38,41,42,48).
What are the key properties of 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea?
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea has a molecular weight of 641.78 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-[4-[2-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]ethyl]-2-pyridinyl]urea is sourced from PubChem (CID 155569334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).