4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol

C29H52N2O2 — CID 52948316

IUPAC4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol
SMILESCc1nc2c(c(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1O)CCN2C
InChIInChI=1S/C29H52N2O2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-18-29(6,33)19-16-25-26-17-20-31(7)28(26)30-24(5)27(25)32/h21-23,32-33H,8-20H2,1-7H3/t22-,23-,29-/m1/s1
InChIKeyCUAZMQUUWYIWDZ-VDWGHMIBSA-N
MW460.75 g/mol
LogP7.21
Rot. Bonds15

About 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol

4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol (PubChem CID 52948316) has the molecular formula C29H52N2O2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol
PubChem CID52948316
Molecular FormulaC29H52N2O2
Molecular Weight460.75 g/mol
Exact Mass460.40
IUPAC Name4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol
SMILESCc1nc2c(c(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1O)CCN2C
InChIInChI=1S/C29H52N2O2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-18-29(6,33)19-16-25-26-17-20-31(7)28(26)30-24(5)27(25)32/h21-23,32-33H,8-20H2,1-7H3/t22-,23-,29-/m1/s1
InChIKeyCUAZMQUUWYIWDZ-VDWGHMIBSA-N
XLogP7.21
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol?
The IUPAC name of 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol (CID 52948316) is 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol.
What is the SMILES notation for 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol?
The canonical SMILES for 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol is Cc1nc2c(c(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c1O)CCN2C.
What is the InChIKey of 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol?
The InChIKey is CUAZMQUUWYIWDZ-VDWGHMIBSA-N. The full InChI is InChI=1S/C29H52N2O2/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-18-29(6,33)19-16-25-26-17-20-31(7)28(26)30-24(5)27(25)32/h21-23,32-33H,8-20H2,1-7H3/t22-,23-,29-/m1/s1.
What are the key properties of 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol?
4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol has a molecular weight of 460.75 g/mol, XLogP of 7.21, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-ol is sourced from PubChem (CID 52948316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).