tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C38H49N7O5 — CID 139312157

About tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 139312157) has the molecular formula C38H49N7O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 139312157
• Molecular Formula: C38H49N7O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.38
• IUPAC Name: tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1cc(C)c(CNC(=O)c2cc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1
• InChI: InChI=1S/C38H49N7O5/c1-24-18-25(2)41-36(47)32(24)22-40-35(46)31-20-30-19-29(23-45(30)34(26(31)3)27(4)42-14-16-49-17-15-42)28-8-9-33(39-21-28)43-10-12-44(13-11-43)37(48)50-38(5,6)7/h8-9,18-21,23,27H,10-17,22H2,1-7H3,(H,40,46)(H,41,47)
• InChIKey: VYNYQCLRDLOXOE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 139312157) is tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(C)c(CNC(=O)c2cc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1.

What is the InChIKey of tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is VYNYQCLRDLOXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N7O5/c1-24-18-25(2)41-36(47)32(24)22-40-35(46)31-20-30-19-29(23-45(30)34(26(31)3)27(4)42-14-16-49-17-15-42)28-8-9-33(39-21-28)43-10-12-44(13-11-43)37(48)50-38(5,6)7/h8-9,18-21,23,27H,10-17,22H2,1-7H3,(H,40,46)(H,41,47).

What are the key properties of tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 683.85 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 139312157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).