[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate

C28H26N2O4 — CID 162654087

IUPAC[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate
SMILESCOc1cc2c3c(c4ccc(OC(=O)c5cccnc5)cc4c2cc1OC)CN1CCC[C@H]1C3
InChIInChI=1S/C28H26N2O4/c1-32-26-13-23-21-11-18-6-4-10-30(18)16-25(21)20-8-7-19(12-22(20)24(23)14-27(26)33-2)34-28(31)17-5-3-9-29-15-17/h3,5,7-9,12-15,18H,4,6,10-11,16H2,1-2H3/t18-/m0/s1
InChIKeyXWCYXOGNXFDUKF-SFHVURJKSA-N
MW454.53 g/mol
LogP5.14
Rot. Bonds4

About [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate

[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate (PubChem CID 162654087) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate
PubChem CID162654087
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate
SMILESCOc1cc2c3c(c4ccc(OC(=O)c5cccnc5)cc4c2cc1OC)CN1CCC[C@H]1C3
InChIInChI=1S/C28H26N2O4/c1-32-26-13-23-21-11-18-6-4-10-30(18)16-25(21)20-8-7-19(12-22(20)24(23)14-27(26)33-2)34-28(31)17-5-3-9-29-15-17/h3,5,7-9,12-15,18H,4,6,10-11,16H2,1-2H3/t18-/m0/s1
InChIKeyXWCYXOGNXFDUKF-SFHVURJKSA-N
XLogP5.14
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate?
The IUPAC name of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate (CID 162654087) is [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate?
The canonical SMILES for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate is COc1cc2c3c(c4ccc(OC(=O)c5cccnc5)cc4c2cc1OC)CN1CCC[C@H]1C3.
What is the InChIKey of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate?
The InChIKey is XWCYXOGNXFDUKF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-32-26-13-23-21-11-18-6-4-10-30(18)16-25(21)20-8-7-19(12-22(20)24(23)14-27(26)33-2)34-28(31)17-5-3-9-29-15-17/h3,5,7-9,12-15,18H,4,6,10-11,16H2,1-2H3/t18-/m0/s1.
What are the key properties of [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate?
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162654087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).