ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C23H26N6O4 — CID 150738887

IUPACethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4nc(C)ccc4[nH]3)cc2CN(C)C1=O
InChIInChI=1S/C23H26N6O4/c1-4-33-20(30)10-18-23(32)29(3)12-15-9-14(6-8-16(15)26-18)22(31)24-11-19-27-17-7-5-13(2)25-21(17)28-19/h5-9,18,26H,4,10-12H2,1-3H3,(H,24,31)(H,25,27,28)/t18-/m0/s1
InChIKeyJTKNHRAMQHGOFE-SFHVURJKSA-N
MW450.50 g/mol
LogP1.90
Rot. Bonds6

About ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 150738887) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID150738887
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Nameethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4nc(C)ccc4[nH]3)cc2CN(C)C1=O
InChIInChI=1S/C23H26N6O4/c1-4-33-20(30)10-18-23(32)29(3)12-15-9-14(6-8-16(15)26-18)22(31)24-11-19-27-17-7-5-13(2)25-21(17)28-19/h5-9,18,26H,4,10-12H2,1-3H3,(H,24,31)(H,25,27,28)/t18-/m0/s1
InChIKeyJTKNHRAMQHGOFE-SFHVURJKSA-N
XLogP1.90
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 150738887) is ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CCOC(=O)C[C@@H]1Nc2ccc(C(=O)NCc3nc4nc(C)ccc4[nH]3)cc2CN(C)C1=O.
What is the InChIKey of ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The InChIKey is JTKNHRAMQHGOFE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-4-33-20(30)10-18-23(32)29(3)12-15-9-14(6-8-16(15)26-18)22(31)24-11-19-27-17-7-5-13(2)25-21(17)28-19/h5-9,18,26H,4,10-12H2,1-3H3,(H,24,31)(H,25,27,28)/t18-/m0/s1.
What are the key properties of ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 450.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 150738887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).