2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide

C40H47ClN4O5 — CID 176530333

About 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide

2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide (PubChem CID 176530333) has the molecular formula C40H47ClN4O5 and a molecular weight of 699.29 g/mol. Its IUPAC name is 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide
• PubChem CID: 176530333
• Molecular Formula: C40H47ClN4O5
• Molecular Weight: 699.29 g/mol
• Exact Mass: 698.32
• IUPAC Name: 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide
• SMILES: CCCN1C(=C=O)C2(CCOCC2)c2ccc(-c3cc(N(CC)C4CCOCC4)c(C)c(C(=O)NCC4=C(C)C=C(C)NC4=C=O)c3Cl)cc21
• InChI: InChI=1S/C40H47ClN4O5/c1-6-14-45-35-20-28(8-9-32(35)40(36(45)24-47)12-17-50-18-13-40)30-21-34(44(7-2)29-10-15-49-16-11-29)27(5)37(38(30)41)39(48)42-22-31-25(3)19-26(4)43-33(31)23-46/h8-9,19-21,29,43H,6-7,10-18,22H2,1-5H3,(H,42,48)
• InChIKey: YZISVQKIMHDMGT-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.29
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide?

The IUPAC name of 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide (CID 176530333) is 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide?

The canonical SMILES for 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide is CCCN1C(=C=O)C2(CCOCC2)c2ccc(-c3cc(N(CC)C4CCOCC4)c(C)c(C(=O)NCC4=C(C)C=C(C)NC4=C=O)c3Cl)cc21.

What is the InChIKey of 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide?

The InChIKey is YZISVQKIMHDMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN4O5/c1-6-14-45-35-20-28(8-9-32(35)40(36(45)24-47)12-17-50-18-13-40)30-21-34(44(7-2)29-10-15-49-16-11-29)27(5)37(38(30)41)39(48)42-22-31-25(3)19-26(4)43-33(31)23-46/h8-9,19-21,29,43H,6-7,10-18,22H2,1-5H3,(H,42,48).

What are the key properties of 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide?

2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide has a molecular weight of 699.29 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4,6-dimethyl-2-(oxomethylidene)-1H-pyridin-3-yl]methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-3-[2-(oxomethylidene)-1-propylspiro[indole-3,4'-oxane]-6-yl]benzamide is sourced from PubChem (CID 176530333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).