N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide

C28H36N2O3 — CID 123841065

IUPACN-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1c2ccccc2Oc2cc(OCC3CCCCCCCC3)ccc21)C1CCCN1
InChIInChI=1S/C28H36N2O3/c31-28(24-13-9-17-29-24)30-27-22-12-7-8-14-25(22)33-26-18-21(15-16-23(26)27)32-19-20-10-5-3-1-2-4-6-11-20/h7-8,12,14-16,18,20,24,27,29H,1-6,9-11,13,17,19H2,(H,30,31)
InChIKeyXMLMYYYRQWPTAJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.88
Rot. Bonds5

About N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide

N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide (PubChem CID 123841065) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide
PubChem CID123841065
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC NameN-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide
SMILESO=C(NC1c2ccccc2Oc2cc(OCC3CCCCCCCC3)ccc21)C1CCCN1
InChIInChI=1S/C28H36N2O3/c31-28(24-13-9-17-29-24)30-27-22-12-7-8-14-25(22)33-26-18-21(15-16-23(26)27)32-19-20-10-5-3-1-2-4-6-11-20/h7-8,12,14-16,18,20,24,27,29H,1-6,9-11,13,17,19H2,(H,30,31)
InChIKeyXMLMYYYRQWPTAJ-UHFFFAOYSA-N
XLogP5.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide (CID 123841065) is N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide is O=C(NC1c2ccccc2Oc2cc(OCC3CCCCCCCC3)ccc21)C1CCCN1.
What is the InChIKey of N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide?
The InChIKey is XMLMYYYRQWPTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c31-28(24-13-9-17-29-24)30-27-22-12-7-8-14-25(22)33-26-18-21(15-16-23(26)27)32-19-20-10-5-3-1-2-4-6-11-20/h7-8,12,14-16,18,20,24,27,29H,1-6,9-11,13,17,19H2,(H,30,31).
What are the key properties of N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide?
N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclononylmethoxy)-9H-xanthen-9-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123841065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).