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

C35H35N9O2 — CID 138320049

IUPAC1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea
SMILESO=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O
InChIInChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1
InChIKeyBNBWNJAILLASJW-PMERELPUSA-N
MW613.73 g/mol
LogP6.20
Rot. Bonds7

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

1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea (PubChem CID 138320049) has the molecular formula C35H35N9O2 and a molecular weight of 613.73 g/mol. Its IUPAC name is 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea
PubChem CID138320049
Molecular FormulaC35H35N9O2
Molecular Weight613.73 g/mol
Exact Mass613.29
IUPAC Name1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea
SMILESO=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O
InChIInChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1
InChIKeyBNBWNJAILLASJW-PMERELPUSA-N
XLogP6.20
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea?
The IUPAC name of 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea (CID 138320049) is 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea is O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O.
What is the InChIKey of 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea?
The InChIKey is BNBWNJAILLASJW-PMERELPUSA-N. The full InChI is InChI=1S/C35H35N9O2/c45-34-25-10-7-13-28(32(25)30-14-5-6-18-44(30)34)39-35(46)40-31-20-22(15-16-36-31)29-21-43(42-41-29)19-17-37-33-23-8-1-3-11-26(23)38-27-12-4-2-9-24(27)33/h1,3,7-8,10-11,13,15-16,20-21,30H,2,4-6,9,12,14,17-19H2,(H,37,38)(H2,36,39,40,46)/t30-/m0/s1.
What are the key properties of 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea?
1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea has a molecular weight of 613.73 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10bS)-6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]-2-pyridinyl]urea is sourced from PubChem (CID 138320049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).