(3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol

C21H25N3O — CID 170448449

IUPAC(3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol
SMILESC[C@@H]1CN(C)C[C@H](C)C1(O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C21H25N3O/c1-14-12-24(3)13-15(2)21(14,25)17-6-4-16(5-7-17)18-8-10-22-20-19(18)9-11-23-20/h4-11,14-15,25H,12-13H2,1-3H3,(H,22,23)/t14-,15+,21?
InChIKeyRKJNWTCUYFZRPU-YLQYIJTPSA-N
MW335.45 g/mol
LogP3.64
Rot. Bonds2

About (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol

(3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol (PubChem CID 170448449) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol
PubChem CID170448449
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol
SMILESC[C@@H]1CN(C)C[C@H](C)C1(O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C21H25N3O/c1-14-12-24(3)13-15(2)21(14,25)17-6-4-16(5-7-17)18-8-10-22-20-19(18)9-11-23-20/h4-11,14-15,25H,12-13H2,1-3H3,(H,22,23)/t14-,15+,21?
InChIKeyRKJNWTCUYFZRPU-YLQYIJTPSA-N
XLogP3.64
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol?
The IUPAC name of (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol (CID 170448449) is (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol.
What is the SMILES notation for (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol?
The canonical SMILES for (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol is C[C@@H]1CN(C)C[C@H](C)C1(O)c1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol?
The InChIKey is RKJNWTCUYFZRPU-YLQYIJTPSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-12-24(3)13-15(2)21(14,25)17-6-4-16(5-7-17)18-8-10-22-20-19(18)9-11-23-20/h4-11,14-15,25H,12-13H2,1-3H3,(H,22,23)/t14-,15+,21?.
What are the key properties of (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol?
(3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol has a molecular weight of 335.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1,3,5-trimethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidin-4-ol is sourced from PubChem (CID 170448449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).