3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione

C32H38N5O3+ — CID 155710775

IUPAC3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione
SMILESCC1(CN2CCC(/N=C/C(=CN)Cc3ccc4c5c3cccc5c(=O)/[n+]4=C\C3CCC(=O)NC3=O)CC2)CCC1
InChIInChI=1S/C32H37N5O3/c1-32(12-3-13-32)20-36-14-10-24(11-15-36)34-18-21(17-33)16-22-6-8-27-29-25(22)4-2-5-26(29)31(40)37(27)19-23-7-9-28(38)35-30(23)39/h2,4-6,8,17-19,23-24H,3,7,9-16,20H2,1H3,(H2-,33,34,35,38,39)/p+1/b37-19-
InChIKeyWDBCGOJXYKJXGP-KOKCXWAISA-O
MW540.69 g/mol
LogP2.97
Rot. Bonds7

About 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione

3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione (PubChem CID 155710775) has the molecular formula C32H38N5O3+ and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione
PubChem CID155710775
Molecular FormulaC32H38N5O3+
Molecular Weight540.69 g/mol
Exact Mass540.30
IUPAC Name3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione
SMILESCC1(CN2CCC(/N=C/C(=CN)Cc3ccc4c5c3cccc5c(=O)/[n+]4=C\C3CCC(=O)NC3=O)CC2)CCC1
InChIInChI=1S/C32H37N5O3/c1-32(12-3-13-32)20-36-14-10-24(11-15-36)34-18-21(17-33)16-22-6-8-27-29-25(22)4-2-5-26(29)31(40)37(27)19-23-7-9-28(38)35-30(23)39/h2,4-6,8,17-19,23-24H,3,7,9-16,20H2,1H3,(H2-,33,34,35,38,39)/p+1/b37-19-
InChIKeyWDBCGOJXYKJXGP-KOKCXWAISA-O
XLogP2.97
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 174023473
3-[2-hydroxy-6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710594
(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167187644
4-[[(Z)-3-amino-2-[(1-cyclohexylpiperidin-4-yl)iminomethyl]prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155764616
3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194522
6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde
CID 167607543
3-[6-[[3-chloro-1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-(trifluoromethyl)cyclopropane-1-carbaldehyde;hydrochloride
CID 167580421
3-[7-[[3-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726157
3-[(1E)-3-(5,8-dimethylnaphthalen-1-yl)buta-1,3-dienyl]piperidine-2,6-dione
CID 174334542
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione
CID 174331198
3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 176933242

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione (CID 155710775) is 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione is CC1(CN2CCC(/N=C/C(=CN)Cc3ccc4c5c3cccc5c(=O)/[n+]4=C\C3CCC(=O)NC3=O)CC2)CCC1.
What is the InChIKey of 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione?
The InChIKey is WDBCGOJXYKJXGP-KOKCXWAISA-O. The full InChI is InChI=1S/C32H37N5O3/c1-32(12-3-13-32)20-36-14-10-24(11-15-36)34-18-21(17-33)16-22-6-8-27-29-25(22)4-2-5-26(29)31(40)37(27)19-23-7-9-28(38)35-30(23)39/h2,4-6,8,17-19,23-24H,3,7,9-16,20H2,1H3,(H2-,33,34,35,38,39)/p+1/b37-19-.
What are the key properties of 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione?
3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione has a molecular weight of 540.69 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione is sourced from PubChem (CID 155710775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).