tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate

C24H36N4O2 — CID 147972017

About tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate

tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate (PubChem CID 147972017) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate
• PubChem CID: 147972017
• Molecular Formula: C24H36N4O2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.28
• IUPAC Name: tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate
• SMILES: C=C(C1CN(C(=O)OC(C)(C)C)C1)N1CCC(Cc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C24H36N4O2/c1-17(20-15-28(16-20)23(29)30-24(2,3)4)27-12-9-18(10-13-27)14-21-8-7-19-6-5-11-25-22(19)26-21/h7-8,18,20H,1,5-6,9-16H2,2-4H3,(H,25,26)
• InChIKey: IRNIZNLRRCQEGM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate (CID 147972017) is tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate is C=C(C1CN(C(=O)OC(C)(C)C)C1)N1CCC(Cc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate?

The InChIKey is IRNIZNLRRCQEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-17(20-15-28(16-20)23(29)30-24(2,3)4)27-12-9-18(10-13-27)14-21-8-7-19-6-5-11-25-22(19)26-21/h7-8,18,20H,1,5-6,9-16H2,2-4H3,(H,25,26).

What are the key properties of tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate?

tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate has a molecular weight of 412.58 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate is sourced from PubChem (CID 147972017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).