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

C32H40N4O3 — CID 166956244

IUPAC3'-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
SMILESC=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)C1(CCOCC1)C(=O)N3C1CC1)OCCCN1CCCCC1
InChIInChI=1S/C32H40N4O3/c1-23(7-12-29(33-2)39-18-6-17-35-15-4-3-5-16-35)24-8-11-27-26(21-24)30-28(22-34-27)36(25-9-10-25)31(37)32(30)13-19-38-20-14-32/h7-8,11-12,21-22,25H,2-6,9-10,13-20H2,1H3/b23-7+,29-12+
InChIKeyUBRBNJBBZPZCHF-XAAZGSJRSA-N
MW528.70 g/mol
LogP5.63
Rot. Bonds9

About 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

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 (PubChem CID 166956244) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3'-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
PubChem CID166956244
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name3'-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
SMILESC=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)C1(CCOCC1)C(=O)N3C1CC1)OCCCN1CCCCC1
InChIInChI=1S/C32H40N4O3/c1-23(7-12-29(33-2)39-18-6-17-35-15-4-3-5-16-35)24-8-11-27-26(21-24)30-28(22-34-27)36(25-9-10-25)31(37)32(30)13-19-38-20-14-32/h7-8,11-12,21-22,25H,2-6,9-10,13-20H2,1H3/b23-7+,29-12+
InChIKeyUBRBNJBBZPZCHF-XAAZGSJRSA-N
XLogP5.63
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)C1(CCOCC1)C(=O)N3C1CC1)OCCCN1CCCCC1.
What is the InChIKey of 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?
The InChIKey is UBRBNJBBZPZCHF-XAAZGSJRSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-23(7-12-29(33-2)39-18-6-17-35-15-4-3-5-16-35)24-8-11-27-26(21-24)30-28(22-34-27)36(25-9-10-25)31(37)32(30)13-19-38-20-14-32/h7-8,11-12,21-22,25H,2-6,9-10,13-20H2,1H3/b23-7+,29-12+.
What are the key properties of 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?
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 has a molecular weight of 528.70 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166956244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).