(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C25H31N3O4 — CID 98063442

IUPAC(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc(OC)c1OC
InChIInChI=1S/C25H31N3O4/c1-30-22-10-17(11-23(31-2)24(22)32-3)15-28-19-4-5-20(28)13-25(29,12-19)16-27-9-7-18-6-8-26-14-21(18)27/h6-11,14,19-20,29H,4-5,12-13,15-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyBJZCRSFQUBCGSN-PMACEKPBSA-N
MW437.54 g/mol
LogP3.62
Rot. Bonds7

About (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98063442) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98063442
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc(OC)c1OC
InChIInChI=1S/C25H31N3O4/c1-30-22-10-17(11-23(31-2)24(22)32-3)15-28-19-4-5-20(28)13-25(29,12-19)16-27-9-7-18-6-8-26-14-21(18)27/h6-11,14,19-20,29H,4-5,12-13,15-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyBJZCRSFQUBCGSN-PMACEKPBSA-N
XLogP3.62
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98063442) is (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(CN2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc(OC)c1OC.
What is the InChIKey of (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is BJZCRSFQUBCGSN-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-30-22-10-17(11-23(31-2)24(22)32-3)15-28-19-4-5-20(28)13-25(29,12-19)16-27-9-7-18-6-8-26-14-21(18)27/h6-11,14,19-20,29H,4-5,12-13,15-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 437.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98063442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).