9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C27H35N3O3 — CID 11518039

IUPAC9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCOc1cc2c(cc1OC)C(c1ccc(CCN3CCCC3)nc1)=NC1CCC(O)CC21
InChIInChI=1S/C27H35N3O3/c1-3-33-26-15-21-22-14-20(31)8-9-24(22)29-27(23(21)16-25(26)32-2)18-6-7-19(28-17-18)10-13-30-11-4-5-12-30/h6-7,15-17,20,22,24,31H,3-5,8-14H2,1-2H3
InChIKeyCGJZUFKXFXABLP-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.98
Rot. Bonds7

About 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 11518039) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID11518039
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCCOc1cc2c(cc1OC)C(c1ccc(CCN3CCCC3)nc1)=NC1CCC(O)CC21
InChIInChI=1S/C27H35N3O3/c1-3-33-26-15-21-22-14-20(31)8-9-24(22)29-27(23(21)16-25(26)32-2)18-6-7-19(28-17-18)10-13-30-11-4-5-12-30/h6-7,15-17,20,22,24,31H,3-5,8-14H2,1-2H3
InChIKeyCGJZUFKXFXABLP-UHFFFAOYSA-N
XLogP3.98
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 11518039) is 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is CCOc1cc2c(cc1OC)C(c1ccc(CCN3CCCC3)nc1)=NC1CCC(O)CC21.
What is the InChIKey of 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is CGJZUFKXFXABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-33-26-15-21-22-14-20(31)8-9-24(22)29-27(23(21)16-25(26)32-2)18-6-7-19(28-17-18)10-13-30-11-4-5-12-30/h6-7,15-17,20,22,24,31H,3-5,8-14H2,1-2H3.
What are the key properties of 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 449.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-8-methoxy-6-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 11518039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).