3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen

C45H51N7O2 — CID 155584042

IUPAC3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen
SMILESC=C=C1c2cc(N3CCN(CC4CCN(c5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)CC3)ccc2C(=O)N1C1CCC(=O)CCC12CC2.[H][H].[H][H]
InChIInChI=1S/C45H47N7O2.2H2/c1-2-41-37-26-33(5-8-36(37)44(54)52(41)42-9-6-34(53)11-15-45(42)16-17-45)50-23-21-49(22-24-50)29-30-13-19-51(20-14-30)43-10-4-32(27-47-43)31-3-7-35-38-28-46-18-12-39(38)48-40(35)25-31;;/h3-5,7-8,10,12,18,25-28,30,42,48H,1,6,9,11,13-17,19-24,29H2;2*1H
InChIKeyVSBXDTWLPGSCCR-UHFFFAOYSA-N
MW721.95 g/mol
LogP8.18
Rot. Bonds6

About 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen

3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen (PubChem CID 155584042) has the molecular formula C45H51N7O2 and a molecular weight of 721.95 g/mol. Its IUPAC name is 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen.

Molecular Properties

Compound Name3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen
PubChem CID155584042
Molecular FormulaC45H51N7O2
Molecular Weight721.95 g/mol
Exact Mass721.41
IUPAC Name3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen
SMILESC=C=C1c2cc(N3CCN(CC4CCN(c5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)CC3)ccc2C(=O)N1C1CCC(=O)CCC12CC2.[H][H].[H][H]
InChIInChI=1S/C45H47N7O2.2H2/c1-2-41-37-26-33(5-8-36(37)44(54)52(41)42-9-6-34(53)11-15-45(42)16-17-45)50-23-21-49(22-24-50)29-30-13-19-51(20-14-30)43-10-4-32(27-47-43)31-3-7-35-38-28-46-18-12-39(38)48-40(35)25-31;;/h3-5,7-8,10,12,18,25-28,30,42,48H,1,6,9,11,13-17,19-24,29H2;2*1H
InChIKeyVSBXDTWLPGSCCR-UHFFFAOYSA-N
XLogP8.18
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
CID 134481334
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[2-[4-[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethyl]piperidin-1-yl]isoindole-1,3-dione
CID 174192551
2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 167691623
3-[3-oxo-6-[4-[3-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyphenyl]prop-2-ynyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165371302
2-(2,4-dioxo-1,3-diazinan-1-yl)-4-[4-[[4-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 172610395
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 164865469
7-[6-[4-[(4-ethylpiperidin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-5-methylpyrido[4,3-b]indole
CID 170936017
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[2-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propoxy]ethyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
CID 134481722
tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate
CID 155277961
N-[3-(8-cyanoquinolin-5-yl)oxycyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 155277998
5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 165371280
5-[4-[[4-[[4-[4-(6-amino-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-[4-[[4-[[4-[4-(6-nitro-3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 163566978

Frequently Asked Questions

What is the IUPAC name of 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen?
The IUPAC name of 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen (CID 155584042) is 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen.
What is the SMILES notation for 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen?
The canonical SMILES for 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen is C=C=C1c2cc(N3CCN(CC4CCN(c5ccc(-c6ccc7c(c6)[nH]c6ccncc67)cn5)CC4)CC3)ccc2C(=O)N1C1CCC(=O)CCC12CC2.[H][H].[H][H].
What is the InChIKey of 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen?
The InChIKey is VSBXDTWLPGSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N7O2.2H2/c1-2-41-37-26-33(5-8-36(37)44(54)52(41)42-9-6-34(53)11-15-45(42)16-17-45)50-23-21-49(22-24-50)29-30-13-19-51(20-14-30)43-10-4-32(27-47-43)31-3-7-35-38-28-46-18-12-39(38)48-40(35)25-31;;/h3-5,7-8,10,12,18,25-28,30,42,48H,1,6,9,11,13-17,19-24,29H2;2*1H.
What are the key properties of 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen?
3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen has a molecular weight of 721.95 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylidene-2-(6-oxospiro[2.6]nonan-9-yl)-5-[4-[[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindol-1-one;molecular hydrogen is sourced from PubChem (CID 155584042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).