3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol

C37H50N10O4 — CID 67342993

About 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol

3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol (PubChem CID 67342993) has the molecular formula C37H50N10O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol
• PubChem CID: 67342993
• Molecular Formula: C37H50N10O4
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.40
• IUPAC Name: 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol
• SMILES: Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(O)CO)CC1.Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CC2COC(C)(C)O2)CC1
• InChI: InChI=1S/C20H27N5O2.C17H23N5O2/c1-13-23-17-10-22-19-16(4-7-21-19)18(17)25(13)14-5-8-24(9-6-14)11-15-12-26-20(2,3)27-15;1-11-20-15-8-19-17-14(2-5-18-17)16(15)22(11)12-3-6-21(7-4-12)9-13(24)10-23/h4,7,10,14-15H,5-6,8-9,11-12H2,1-3H3,(H,21,22);2,5,8,12-13,23-24H,3-4,6-7,9-10H2,1H3,(H,18,19)
• InChIKey: DLVSSYWXKNEOJD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 158.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol (CID 67342993) is 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol is Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(O)CO)CC1.Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CC2COC(C)(C)O2)CC1.

What is the InChIKey of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol?

The InChIKey is DLVSSYWXKNEOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.C17H23N5O2/c1-13-23-17-10-22-19-16(4-7-21-19)18(17)25(13)14-5-8-24(9-6-14)11-15-12-26-20(2,3)27-15;1-11-20-15-8-19-17-14(2-5-18-17)16(15)22(11)12-3-6-21(7-4-12)9-13(24)10-23/h4,7,10,14-15H,5-6,8-9,11-12H2,1-3H3,(H,21,22);2,5,8,12-13,23-24H,3-4,6-7,9-10H2,1H3,(H,18,19).

What are the key properties of 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol?

3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol has a molecular weight of 698.87 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidin-4-yl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 67342993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).