[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

C31H41N5O5 — CID 157447556

IUPAC[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
SMILESCc1ccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1
InChIInChI=1S/C31H41N5O5/c1-20(2)17-22-11-10-12-24-29(22)33-27(32-24)19-36-21(3)15-16-23(30(36)39)18-25(37)26(41-31(40)35(6)7)13-8-9-14-28(38)34(4)5/h9-12,14-16,20,26H,8,13,17-19H2,1-7H3,(H,32,33)/b14-9+/t26-/m0/s1
InChIKeyOGMDOQMGMILSEA-BULTVDLSSA-N
MW563.70 g/mol
LogP3.88
Rot. Bonds12

About [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 157447556) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
PubChem CID157447556
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
SMILESCc1ccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1
InChIInChI=1S/C31H41N5O5/c1-20(2)17-22-11-10-12-24-29(22)33-27(32-24)19-36-21(3)15-16-23(30(36)39)18-25(37)26(41-31(40)35(6)7)13-8-9-14-28(38)34(4)5/h9-12,14-16,20,26H,8,13,17-19H2,1-7H3,(H,32,33)/b14-9+/t26-/m0/s1
InChIKeyOGMDOQMGMILSEA-BULTVDLSSA-N
XLogP3.88
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (CID 157447556) is [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is Cc1ccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(CC(C)C)cccc2[nH]1.
What is the InChIKey of [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
The InChIKey is OGMDOQMGMILSEA-BULTVDLSSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-20(2)17-22-11-10-12-24-29(22)33-27(32-24)19-36-21(3)15-16-23(30(36)39)18-25(37)26(41-31(40)35(6)7)13-8-9-14-28(38)34(4)5/h9-12,14-16,20,26H,8,13,17-19H2,1-7H3,(H,32,33)/b14-9+/t26-/m0/s1.
What are the key properties of [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
[(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 563.70 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-8-(dimethylamino)-1-[6-methyl-1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 157447556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).