[(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C30H39N5O5 — CID 146348005

IUPAC[(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILES[2H]C([2H])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C30H39N5O5/c1-20(2)17-21-11-9-12-22-18-23(31-27(21)22)19-35-16-10-13-24(29(35)38)32-28(37)25(40-30(39)34(5)6)14-7-8-15-26(36)33(3)4/h8-13,15-16,18,20,25,31H,7,14,17,19H2,1-6H3,(H,32,37)/b15-8+/i14D2
InChIKeyNMZWDCRALJTHTO-BSWFAGHKSA-N
MW551.68 g/mol
LogP4.01
Rot. Bonds11

About [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348005) has the molecular formula C30H39N5O5 and a molecular weight of 551.68 g/mol. Its IUPAC name is [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348005
Molecular FormulaC30H39N5O5
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name[(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILES[2H]C([2H])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C30H39N5O5/c1-20(2)17-21-11-9-12-22-18-23(31-27(21)22)19-35-16-10-13-24(29(35)38)32-28(37)25(40-30(39)34(5)6)14-7-8-15-26(36)33(3)4/h8-13,15-16,18,20,25,31H,7,14,17,19H2,1-6H3,(H,32,37)/b15-8+/i14D2
InChIKeyNMZWDCRALJTHTO-BSWFAGHKSA-N
XLogP4.01
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348005) is [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is [2H]C([2H])(C/C=C/C(=O)N(C)C)C(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O.
What is the InChIKey of [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is NMZWDCRALJTHTO-BSWFAGHKSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-20(2)17-21-11-9-12-22-18-23(31-27(21)22)19-35-16-10-13-24(29(35)38)32-28(37)25(40-30(39)34(5)6)14-7-8-15-26(36)33(3)4/h8-13,15-16,18,20,25,31H,7,14,17,19H2,1-6H3,(H,32,37)/b15-8+/i14D2.
What are the key properties of [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 551.68 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dideuterio-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).