3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

C33H45N5O2 — CID 166881413

IUPAC3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESC=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)C1(CCN(C(C)C)CC1)C(=O)N3C)OCCCN1CCCCC1
InChIInChI=1S/C33H45N5O2/c1-24(2)38-19-14-33(15-20-38)31-27-22-26(11-12-28(27)35-23-29(31)36(5)32(33)39)25(3)10-13-30(34-4)40-21-9-18-37-16-7-6-8-17-37/h10-13,22-24H,4,6-9,14-21H2,1-3,5H3/b25-10+,30-13+
InChIKeyLCGJWPLGJSVROV-SVDIYFBMSA-N
MW543.76 g/mol
LogP5.79
Rot. Bonds9

About 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one

3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 166881413) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID166881413
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESC=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)C1(CCN(C(C)C)CC1)C(=O)N3C)OCCCN1CCCCC1
InChIInChI=1S/C33H45N5O2/c1-24(2)38-19-14-33(15-20-38)31-27-22-26(11-12-28(27)35-23-29(31)36(5)32(33)39)25(3)10-13-30(34-4)40-21-9-18-37-16-7-6-8-17-37/h10-13,22-24H,4,6-9,14-21H2,1-3,5H3/b25-10+,30-13+
InChIKeyLCGJWPLGJSVROV-SVDIYFBMSA-N
XLogP5.79
TPSA61.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3'-cyclopropyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 166956244
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
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'-(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
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
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
8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1-hydroxy-1,3'-dimethylspiro[cyclohexane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;8'-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methoxy-3'-methylspiro[cyclohexane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;7'-fluoro-3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;1-hydroxy-1,3'-dimethyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[cyclohexane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one;methyl 3'-methyl-2'-oxo-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;3'-methyl-8'-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[oxane-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 163913509
N-[2-(3-hydroxypropoxy)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide
CID 146212423
8'-bromo-3'-propan-2-ylspiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146212248

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 166881413) is 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is C=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)C1(CCN(C(C)C)CC1)C(=O)N3C)OCCCN1CCCCC1.
What is the InChIKey of 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is LCGJWPLGJSVROV-SVDIYFBMSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-24(2)38-19-14-33(15-20-38)31-27-22-26(11-12-28(27)35-23-29(31)36(5)32(33)39)25(3)10-13-30(34-4)40-21-9-18-37-16-7-6-8-17-37/h10-13,22-24H,4,6-9,14-21H2,1-3,5H3/b25-10+,30-13+.
What are the key properties of 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one?
3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 543.76 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-8'-[(2E,4E)-5-(methylideneamino)-5-(3-piperidin-1-ylpropoxy)penta-2,4-dien-2-yl]-1-propan-2-ylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 166881413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).