5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]

C28H43N5 — CID 138488150

About 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]

5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane] (PubChem CID 138488150) has the molecular formula C28H43N5 and a molecular weight of 449.69 g/mol. Its IUPAC name is 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane].

Molecular Properties

• Compound Name: 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]
• PubChem CID: 138488150
• Molecular Formula: C28H43N5
• Molecular Weight: 449.69 g/mol
• Exact Mass: 449.35
• IUPAC Name: 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]
• SMILES: CN1CCC2C3CCNCC3C3(C2C1)C1CCNCC1N(c1ccccc1)C1CNCCC13
• InChI: InChI=1S/C28H43N5/c1-32-14-10-21-20-7-11-29-15-24(20)28(25(21)18-32)22-8-12-30-16-26(22)33(19-5-3-2-4-6-19)27-17-31-13-9-23(27)28/h2-6,20-27,29-31H,7-18H2,1H3
• InChIKey: ORPGEEQFISDDDV-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 42.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.69
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]?

The IUPAC name of 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane] (CID 138488150) is 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane].

What is the SMILES notation for 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]?

The canonical SMILES for 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane] is CN1CCC2C3CCNCC3C3(C2C1)C1CCNCC1N(c1ccccc1)C1CNCCC13.

What is the InChIKey of 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]?

The InChIKey is ORPGEEQFISDDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5/c1-32-14-10-21-20-7-11-29-15-24(20)28(25(21)18-32)22-8-12-30-16-26(22)33(19-5-3-2-4-6-19)27-17-31-13-9-23(27)28/h2-6,20-27,29-31H,7-18H2,1H3.

What are the key properties of 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane]?

5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane] has a molecular weight of 449.69 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-methyl-10-phenylspiro[1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydropyrido[3,4-b][1,7]naphthyridine-5,8'-5,11-diazatricyclo[7.4.0.02,7]tridecane] is sourced from PubChem (CID 138488150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).