ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide

C30H34N6O3 — CID 176975765

About ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide

ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide (PubChem CID 176975765) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide.

Molecular Properties

• Compound Name: ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
• PubChem CID: 176975765
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
• SMILES: CC.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)oc2cccc(CNc3cccnc3)c12
• InChI: InChI=1S/C28H28N6O3.C2H6/c1-18-24(37-23-7-3-5-20(27(18)23)15-31-21-6-4-11-29-16-21)17-34(2)26(36)9-8-19-13-22-28(32-14-19)33-25(35)10-12-30-22;1-2/h3-9,11,13-14,16,30-31H,10,12,15,17H2,1-2H3,(H,32,33,35);1-2H3/b9-8+
• InChIKey: LTZPOSOWGNDQIN-HRNDJLQDSA-N
• XLogP: 5.60
• TPSA: 112.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?

The IUPAC name of ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide (CID 176975765) is ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide.

What is the SMILES notation for ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?

The canonical SMILES for ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide is CC.Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)oc2cccc(CNc3cccnc3)c12.

What is the InChIKey of ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?

The InChIKey is LTZPOSOWGNDQIN-HRNDJLQDSA-N. The full InChI is InChI=1S/C28H28N6O3.C2H6/c1-18-24(37-23-7-3-5-20(27(18)23)15-31-21-6-4-11-29-16-21)17-34(2)26(36)9-8-19-13-22-28(32-14-19)33-25(35)10-12-30-22;1-2/h3-9,11,13-14,16,30-31H,10,12,15,17H2,1-2H3,(H,32,33,35);1-2H3/b9-8+;.

What are the key properties of ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?

ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide has a molecular weight of 526.64 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E)-N-methyl-N-[[3-methyl-4-[(pyridin-3-ylamino)methyl]-1-benzofuran-2-yl]methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide is sourced from PubChem (CID 176975765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).