8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane

C31H37N3O4 — CID 144689001

IUPAC8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ccnc2c(C)c1OCCCN1CCCC2(CC1)COC2
InChIInChI=1S/C31H37N3O4/c1-21-16-23-17-24(6-7-26(23)33-21)38-27-8-11-32-29-22(2)30(28(35-3)18-25(27)29)37-15-5-13-34-12-4-9-31(10-14-34)19-36-20-31/h6-8,11,16-18,33H,4-5,9-10,12-15,19-20H2,1-3H3
InChIKeyBGMJPAXYQRDGJZ-UHFFFAOYSA-N
MW515.65 g/mol
LogP6.41
Rot. Bonds8

About 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane

8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane (PubChem CID 144689001) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane.

Molecular Properties

Compound Name8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane
PubChem CID144689001
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ccnc2c(C)c1OCCCN1CCCC2(CC1)COC2
InChIInChI=1S/C31H37N3O4/c1-21-16-23-17-24(6-7-26(23)33-21)38-27-8-11-32-29-22(2)30(28(35-3)18-25(27)29)37-15-5-13-34-12-4-9-31(10-14-34)19-36-20-31/h6-8,11,16-18,33H,4-5,9-10,12-15,19-20H2,1-3H3
InChIKeyBGMJPAXYQRDGJZ-UHFFFAOYSA-N
XLogP6.41
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane?
The IUPAC name of 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane (CID 144689001) is 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane.
What is the SMILES notation for 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane?
The canonical SMILES for 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ccnc2c(C)c1OCCCN1CCCC2(CC1)COC2.
What is the InChIKey of 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane?
The InChIKey is BGMJPAXYQRDGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-21-16-23-17-24(6-7-26(23)33-21)38-27-8-11-32-29-22(2)30(28(35-3)18-25(27)29)37-15-5-13-34-12-4-9-31(10-14-34)19-36-20-31/h6-8,11,16-18,33H,4-5,9-10,12-15,19-20H2,1-3H3.
What are the key properties of 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane?
8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane has a molecular weight of 515.65 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[6-methoxy-8-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]quinolin-7-yl]oxypropyl]-2-oxa-8-azaspiro[3.6]decane is sourced from PubChem (CID 144689001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).