[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C31H42FN7O5 — CID 146347654

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCCCc1ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(F)cnc(CC(C)C)c2[nH]1
InChIInChI=1S/C31H42FN7O5/c1-8-11-20-14-15-22(34-29(41)24(44-31(43)38(6)7)12-9-10-13-26(40)37(4)5)30(42)39(20)18-25-35-27-21(32)17-33-23(16-19(2)3)28(27)36-25/h10,13-15,17,19,24H,8-9,11-12,16,18H2,1-7H3,(H,34,41)(H,35,36)/b13-10+/t24-/m0/s1
InChIKeyFJHRAHWNVNAULQ-MURVUTHMSA-N
MW611.72 g/mol
LogP3.89
Rot. Bonds13

About [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347654) has the molecular formula C31H42FN7O5 and a molecular weight of 611.72 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347654
Molecular FormulaC31H42FN7O5
Molecular Weight611.72 g/mol
Exact Mass611.32
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCCCc1ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(F)cnc(CC(C)C)c2[nH]1
InChIInChI=1S/C31H42FN7O5/c1-8-11-20-14-15-22(34-29(41)24(44-31(43)38(6)7)12-9-10-13-26(40)37(4)5)30(42)39(20)18-25-35-27-21(32)17-33-23(16-19(2)3)28(27)36-25/h10,13-15,17,19,24H,8-9,11-12,16,18H2,1-7H3,(H,34,41)(H,35,36)/b13-10+/t24-/m0/s1
InChIKeyFJHRAHWNVNAULQ-MURVUTHMSA-N
XLogP3.89
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-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,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347654) is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CCCc1ccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c(=O)n1Cc1nc2c(F)cnc(CC(C)C)c2[nH]1.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is FJHRAHWNVNAULQ-MURVUTHMSA-N. The full InChI is InChI=1S/C31H42FN7O5/c1-8-11-20-14-15-22(34-29(41)24(44-31(43)38(6)7)12-9-10-13-26(40)37(4)5)30(42)39(20)18-25-35-27-21(32)17-33-23(16-19(2)3)28(27)36-25/h10,13-15,17,19,24H,8-9,11-12,16,18H2,1-7H3,(H,34,41)(H,35,36)/b13-10+/t24-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 611.72 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-6-propyl-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).