N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid

C29H33N3O9 — CID 162254934

IUPACN-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc2nc(Nc3ccc(OCCCN4CC5CCCC5C4)cc3)ccc2c1
InChIInChI=1S/C25H29N3O.2C2H2O4/c1-2-8-24-19(5-1)9-14-25(27-24)26-22-10-12-23(13-11-22)29-16-4-15-28-17-20-6-3-7-21(20)18-28;2*3-1(4)2(5)6/h1-2,5,8-14,20-21H,3-4,6-7,15-18H2,(H,26,27);2*(H,3,4)(H,5,6)
InChIKeyZYLWIEJTGILMCR-UHFFFAOYSA-N
MW567.60 g/mol
LogP3.79
Rot. Bonds7

About N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid

N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid (PubChem CID 162254934) has the molecular formula C29H33N3O9 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid
PubChem CID162254934
Molecular FormulaC29H33N3O9
Molecular Weight567.60 g/mol
Exact Mass567.22
IUPAC NameN-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc2nc(Nc3ccc(OCCCN4CC5CCCC5C4)cc3)ccc2c1
InChIInChI=1S/C25H29N3O.2C2H2O4/c1-2-8-24-19(5-1)9-14-25(27-24)26-22-10-12-23(13-11-22)29-16-4-15-28-17-20-6-3-7-21(20)18-28;2*3-1(4)2(5)6/h1-2,5,8-14,20-21H,3-4,6-7,15-18H2,(H,26,27);2*(H,3,4)(H,5,6)
InChIKeyZYLWIEJTGILMCR-UHFFFAOYSA-N
XLogP3.79
TPSA186.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid?
The IUPAC name of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid (CID 162254934) is N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid.
What is the SMILES notation for N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid?
The canonical SMILES for N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid is O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc2nc(Nc3ccc(OCCCN4CC5CCCC5C4)cc3)ccc2c1.
What is the InChIKey of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid?
The InChIKey is ZYLWIEJTGILMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.2C2H2O4/c1-2-8-24-19(5-1)9-14-25(27-24)26-22-10-12-23(13-11-22)29-16-4-15-28-17-20-6-3-7-21(20)18-28;2*3-1(4)2(5)6/h1-2,5,8-14,20-21H,3-4,6-7,15-18H2,(H,26,27);2*(H,3,4)(H,5,6).
What are the key properties of N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid?
N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid has a molecular weight of 567.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]quinolin-2-amine;oxalic acid is sourced from PubChem (CID 162254934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).