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

C28H34FN7O5 — CID 146347661

IUPAC[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(F)cnc(CC4CC4)c3[nH]2)c1=O
InChIInChI=1S/C28H34FN7O5/c1-34(2)23(37)10-6-5-9-21(41-28(40)35(3)4)26(38)31-19-8-7-13-36(27(19)39)16-22-32-24-18(29)15-30-20(25(24)33-22)14-17-11-12-17/h6-8,10,13,15,17,21H,5,9,11-12,14,16H2,1-4H3,(H,31,38)(H,32,33)/b10-6+/t21-/m0/s1
InChIKeyPMORTRLDLIWIOJ-ISPXXFMDSA-N
MW567.62 g/mol
LogP2.69
Rot. Bonds11

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

[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347661) has the molecular formula C28H34FN7O5 and a molecular weight of 567.62 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347661
Molecular FormulaC28H34FN7O5
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC Name[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(F)cnc(CC4CC4)c3[nH]2)c1=O
InChIInChI=1S/C28H34FN7O5/c1-34(2)23(37)10-6-5-9-21(41-28(40)35(3)4)26(38)31-19-8-7-13-36(27(19)39)16-22-32-24-18(29)15-30-20(25(24)33-22)14-17-11-12-17/h6-8,10,13,15,17,21H,5,9,11-12,14,16H2,1-4H3,(H,31,38)(H,32,33)/b10-6+/t21-/m0/s1
InChIKeyPMORTRLDLIWIOJ-ISPXXFMDSA-N
XLogP2.69
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-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)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347661) is [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(F)cnc(CC4CC4)c3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is PMORTRLDLIWIOJ-ISPXXFMDSA-N. The full InChI is InChI=1S/C28H34FN7O5/c1-34(2)23(37)10-6-5-9-21(41-28(40)35(3)4)26(38)31-19-8-7-13-36(27(19)39)16-22-32-24-18(29)15-30-20(25(24)33-22)14-17-11-12-17/h6-8,10,13,15,17,21H,5,9,11-12,14,16H2,1-4H3,(H,31,38)(H,32,33)/b10-6+/t21-/m0/s1.
What are the key properties of [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 567.62 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-7-fluoro-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).