methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C27H35N7O5 — CID 146363691

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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(Cc2nc3nccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C27H35N7O5/c1-17(2)15-18-12-13-28-24-23(18)31-21(32-24)16-34-14-8-10-20(26(34)37)29-25(36)19(30-27(38)39-5)9-6-7-11-22(35)33(3)4/h7-8,10-14,17,19H,6,9,15-16H2,1-5H3,(H,29,36)(H,30,38)(H,28,31,32)/b11-7+/t19-/m0/s1
InChIKeyCJJNNUQIHYSBRD-SSVWKNEZSA-N
MW537.62 g/mol
LogP2.45
Rot. Bonds11

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363691) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363691
Molecular FormulaC27H35N7O5
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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(Cc2nc3nccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C27H35N7O5/c1-17(2)15-18-12-13-28-24-23(18)31-21(32-24)16-34-14-8-10-20(26(34)37)29-25(36)19(30-27(38)39-5)9-6-7-11-22(35)33(3)4/h7-8,10-14,17,19H,6,9,15-16H2,1-5H3,(H,29,36)(H,30,38)(H,28,31,32)/b11-7+/t19-/m0/s1
InChIKeyCJJNNUQIHYSBRD-SSVWKNEZSA-N
XLogP2.45
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363691) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-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(Cc2nc3nccc(CC(C)C)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is CJJNNUQIHYSBRD-SSVWKNEZSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-17(2)15-18-12-13-28-24-23(18)31-21(32-24)16-34-14-8-10-20(26(34)37)29-25(36)19(30-27(38)39-5)9-6-7-11-22(35)33(3)4/h7-8,10-14,17,19H,6,9,15-16H2,1-5H3,(H,29,36)(H,30,38)(H,28,31,32)/b11-7+/t19-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-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-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).