10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane

C30H35N5O3 — CID 169082893

About 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane

10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 169082893) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
• PubChem CID: 169082893
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
• SMILES: CC1CC2(CCN1c1cccc3ccc(-n4cnc5cc(OCC6(C)COC6)ccc54)nc13)COCCN2
• InChI: InChI=1S/C30H35N5O3/c1-21-15-30(19-36-13-11-32-30)10-12-34(21)26-5-3-4-22-6-9-27(33-28(22)26)35-20-31-24-14-23(7-8-25(24)35)38-18-29(2)16-37-17-29/h3-9,14,20-21,32H,10-13,15-19H2,1-2H3
• InChIKey: IFKFENZYVCEUFR-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 73.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?

The IUPAC name of 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 169082893) is 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?

The canonical SMILES for 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is CC1CC2(CCN1c1cccc3ccc(-n4cnc5cc(OCC6(C)COC6)ccc54)nc13)COCCN2.

What is the InChIKey of 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?

The InChIKey is IFKFENZYVCEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-21-15-30(19-36-13-11-32-30)10-12-34(21)26-5-3-4-22-6-9-27(33-28(22)26)35-20-31-24-14-23(7-8-25(24)35)38-18-29(2)16-37-17-29/h3-9,14,20-21,32H,10-13,15-19H2,1-2H3.

What are the key properties of 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?

10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 513.64 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-9-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 169082893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).