2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid

C25H26N2O3 — CID 12071479

IUPAC2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
SMILESO=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIInChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyHODBWQCCKYDYPY-OAQYLSRUSA-N
MW402.49 g/mol
LogP4.67
Rot. Bonds8

About 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid

2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid (PubChem CID 12071479) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid.

Molecular Properties

Compound Name2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
PubChem CID12071479
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
SMILESO=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIInChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyHODBWQCCKYDYPY-OAQYLSRUSA-N
XLogP4.67
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The IUPAC name of 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid (CID 12071479) is 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid.
What is the SMILES notation for 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The canonical SMILES for 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid is O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21.
What is the InChIKey of 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
The InChIKey is HODBWQCCKYDYPY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m1/s1.
What are the key properties of 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid?
2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid has a molecular weight of 402.49 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-14-[3-(pyridin-2-ylamino)propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid is sourced from PubChem (CID 12071479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).