2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide

C33H41N5O4 — CID 155208171

IUPAC2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1C(=O)c2cccc3c(CC(=C/N)/C=N/C4(C)CCN(C(=O)C5(C)CCC5)CC4)ccc1c23
InChIInChI=1S/C33H41N5O4/c1-4-7-27(29(40)35-21-39)38-26-11-10-23(24-8-5-9-25(28(24)26)30(38)41)18-22(19-34)20-36-33(3)14-16-37(17-15-33)31(42)32(2)12-6-13-32/h5,8-11,19-21,27H,4,6-7,12-18,34H2,1-3H3,(H,35,39,40)/b22-19-,36-20+
InChIKeyQVNKJJDGELMLOO-SMLMBNIVSA-N
MW571.72 g/mol
LogP4.27
Rot. Bonds10

About 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide

2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide (PubChem CID 155208171) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide.

Molecular Properties

Compound Name2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
PubChem CID155208171
Molecular FormulaC33H41N5O4
Molecular Weight571.72 g/mol
Exact Mass571.32
IUPAC Name2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
SMILESCCCC(C(=O)NC=O)N1C(=O)c2cccc3c(CC(=C/N)/C=N/C4(C)CCN(C(=O)C5(C)CCC5)CC4)ccc1c23
InChIInChI=1S/C33H41N5O4/c1-4-7-27(29(40)35-21-39)38-26-11-10-23(24-8-5-9-25(28(24)26)30(38)41)18-22(19-34)20-36-33(3)14-16-37(17-15-33)31(42)32(2)12-6-13-32/h5,8-11,19-21,27H,4,6-7,12-18,34H2,1-3H3,(H,35,39,40)/b22-19-,36-20+
InChIKeyQVNKJJDGELMLOO-SMLMBNIVSA-N
XLogP4.27
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide with MolForge

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Related Compounds

ethane;N-formyl-2-(2-oxo-6-piperidin-4-ylbenzo[cd]indol-1-yl)pentanamide
CID 167471306
ethane;N-formyl-2-(4-methyl-1,3-dioxoisoindol-2-yl)pentanamide
CID 156711593
3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194648
3-[6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194794
N-formyl-4-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]pentanamide
CID 170097464
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
tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate
CID 155208197
4-[6-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide
CID 155207725
3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194646
2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 166694732
3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194942
3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 164836538

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?
The IUPAC name of 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide (CID 155208171) is 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide.
What is the SMILES notation for 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?
The canonical SMILES for 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1C(=O)c2cccc3c(CC(=C/N)/C=N/C4(C)CCN(C(=O)C5(C)CCC5)CC4)ccc1c23.
What is the InChIKey of 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?
The InChIKey is QVNKJJDGELMLOO-SMLMBNIVSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-4-7-27(29(40)35-21-39)38-26-11-10-23(24-8-5-9-25(28(24)26)30(38)41)18-22(19-34)20-36-33(3)14-16-37(17-15-33)31(42)32(2)12-6-13-32/h5,8-11,19-21,27H,4,6-7,12-18,34H2,1-3H3,(H,35,39,40)/b22-19-,36-20+.
What are the key properties of 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide?
2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide has a molecular weight of 571.72 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(Z)-3-amino-2-[[4-methyl-1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]-N-formylpentanamide is sourced from PubChem (CID 155208171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).