1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde

C29H37N5O2 — CID 170302174

IUPAC1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde
SMILESCN(C)c1cnc2ccc(-c3cnc(OCCCN4CCCCC4)c(N)c3)cc2c1C1(C=O)CCC1
InChIInChI=1S/C29H37N5O2/c1-33(2)26-19-31-25-9-8-21(16-23(25)27(26)29(20-35)10-6-11-29)22-17-24(30)28(32-18-22)36-15-7-14-34-12-4-3-5-13-34/h8-9,16-20H,3-7,10-15,30H2,1-2H3
InChIKeyYOAOYLHAXQFBKO-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.82
Rot. Bonds9

About 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde

1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde (PubChem CID 170302174) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde
PubChem CID170302174
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde
SMILESCN(C)c1cnc2ccc(-c3cnc(OCCCN4CCCCC4)c(N)c3)cc2c1C1(C=O)CCC1
InChIInChI=1S/C29H37N5O2/c1-33(2)26-19-31-25-9-8-21(16-23(25)27(26)29(20-35)10-6-11-29)22-17-24(30)28(32-18-22)36-15-7-14-34-12-4-3-5-13-34/h8-9,16-20H,3-7,10-15,30H2,1-2H3
InChIKeyYOAOYLHAXQFBKO-UHFFFAOYSA-N
XLogP4.82
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8'-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212649
8'-[5-amino-6-[3-(3,3-difluoroazetidin-1-yl)propoxy]-3-pyridinyl]-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211574
3'-methyl-2'-oxo-8'-[6-(3-pyrrolidin-1-ylpropoxy)-5-[1-(sulfinatoamino)cyclopropyl]-3-pyridinyl]spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
CID 170169925
2-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride
CID 146196869
3-chloro-5-fluoro-N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide;hydrochloride
CID 167658717
1-ethyl-3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146482034
3,4-dimethyl-6-[4-(3-piperidin-1-ylpropoxy)phenyl]quinoline
CID 145305813
N-[2-(2,2-dideuterio-3-piperidin-1-ylpropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
CID 165374152
2-(dimethylamino)-N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]ethanesulfonamide
CID 146196969
8'-(6-fluoro-3-pyridinyl)-3'-methyl-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methane;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 163439638
N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide
CID 167673528
8'-[6-[3-(dimethylamino)propoxy]-5-methoxy-3-pyridinyl]-3'-methylspiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212392

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde?
The IUPAC name of 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde (CID 170302174) is 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde is CN(C)c1cnc2ccc(-c3cnc(OCCCN4CCCCC4)c(N)c3)cc2c1C1(C=O)CCC1.
What is the InChIKey of 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde?
The InChIKey is YOAOYLHAXQFBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-33(2)26-19-31-25-9-8-21(16-23(25)27(26)29(20-35)10-6-11-29)22-17-24(30)28(32-18-22)36-15-7-14-34-12-4-3-5-13-34/h8-9,16-20H,3-7,10-15,30H2,1-2H3.
What are the key properties of 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde?
1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde has a molecular weight of 487.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-amino-6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-3-(dimethylamino)quinolin-4-yl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 170302174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).