8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one

C28H33N5O2 — CID 146212649

IUPAC8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(N)c3)cc21
InChIInChI=1S/C28H33N5O2/c1-32-24-18-30-23-8-7-19(15-21(23)25(24)28(27(32)34)9-5-10-28)20-16-22(29)26(31-17-20)35-14-6-13-33-11-3-2-4-12-33/h7-8,15-18H,2-6,9-14,29H2,1H3
InChIKeyJJHZOZGWQALNAW-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.53
Rot. Bonds6

About 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one

8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 146212649) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID146212649
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(N)c3)cc21
InChIInChI=1S/C28H33N5O2/c1-32-24-18-30-23-8-7-19(15-21(23)25(24)28(27(32)34)9-5-10-28)20-16-22(29)26(31-17-20)35-14-6-13-33-11-3-2-4-12-33/h7-8,15-18H,2-6,9-14,29H2,1H3
InChIKeyJJHZOZGWQALNAW-UHFFFAOYSA-N
XLogP4.53
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.53
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'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 146212649) is 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN1C(=O)C2(CCC2)c2c1cnc1ccc(-c3cnc(OCCCN4CCCCC4)c(N)c3)cc21.
What is the InChIKey of 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is JJHZOZGWQALNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-32-24-18-30-23-8-7-19(15-21(23)25(24)28(27(32)34)9-5-10-28)20-16-22(29)26(31-17-20)35-14-6-13-33-11-3-2-4-12-33/h7-8,15-18H,2-6,9-14,29H2,1H3.
What are the key properties of 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 471.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 146212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).