methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C29H37FN6O5 — CID 146347554

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2[nH]c3c(CC(C)C)c(F)cnc3c2C)c1=O
InChIInChI=1S/C29H37FN6O5/c1-17(2)14-19-20(30)15-31-25-18(3)23(32-26(19)25)16-36-13-9-11-22(28(36)39)33-27(38)21(34-29(40)41-6)10-7-8-12-24(37)35(4)5/h8-9,11-13,15,17,21,32H,7,10,14,16H2,1-6H3,(H,33,38)(H,34,40)/b12-8+/t21-/m0/s1
InChIKeyVOWLKWSIRZMJSS-HSRJRILOSA-N
MW568.65 g/mol
LogP3.51
Rot. Bonds11

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146347554) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146347554
Molecular FormulaC29H37FN6O5
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2[nH]c3c(CC(C)C)c(F)cnc3c2C)c1=O
InChIInChI=1S/C29H37FN6O5/c1-17(2)14-19-20(30)15-31-25-18(3)23(32-26(19)25)16-36-13-9-11-22(28(36)39)33-27(38)21(34-29(40)41-6)10-7-8-12-24(37)35(4)5/h8-9,11-13,15,17,21,32H,7,10,14,16H2,1-6H3,(H,33,38)(H,34,40)/b12-8+/t21-/m0/s1
InChIKeyVOWLKWSIRZMJSS-HSRJRILOSA-N
XLogP3.51
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146347554) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2[nH]c3c(CC(C)C)c(F)cnc3c2C)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is VOWLKWSIRZMJSS-HSRJRILOSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-17(2)14-19-20(30)15-31-25-18(3)23(32-26(19)25)16-36-13-9-11-22(28(36)39)33-27(38)21(34-29(40)41-6)10-7-8-12-24(37)35(4)5/h8-9,11-13,15,17,21,32H,7,10,14,16H2,1-6H3,(H,33,38)(H,34,40)/b12-8+/t21-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-3-methyl-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146347554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).