N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide

C23H29N3O4 — CID 171907839

IUPACN-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@]1(c2ccccc2)CCN(CCC2OCCCO2)C[C@H]1O)c1ccncc1
InChIInChI=1S/C23H29N3O4/c27-20-17-26(13-9-21-29-15-4-16-30-21)14-10-23(20,19-5-2-1-3-6-19)25-22(28)18-7-11-24-12-8-18/h1-3,5-8,11-12,20-21,27H,4,9-10,13-17H2,(H,25,28)/t20-,23-/m1/s1
InChIKeyJHYRELOQYIDMOX-NFBKMPQASA-N
MW411.50 g/mol
LogP1.93
Rot. Bonds6

About N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide

N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide (PubChem CID 171907839) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
PubChem CID171907839
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
SMILESO=C(N[C@@]1(c2ccccc2)CCN(CCC2OCCCO2)C[C@H]1O)c1ccncc1
InChIInChI=1S/C23H29N3O4/c27-20-17-26(13-9-21-29-15-4-16-30-21)14-10-23(20,19-5-2-1-3-6-19)25-22(28)18-7-11-24-12-8-18/h1-3,5-8,11-12,20-21,27H,4,9-10,13-17H2,(H,25,28)/t20-,23-/m1/s1
InChIKeyJHYRELOQYIDMOX-NFBKMPQASA-N
XLogP1.93
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide (CID 171907839) is N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide is O=C(N[C@@]1(c2ccccc2)CCN(CCC2OCCCO2)C[C@H]1O)c1ccncc1.
What is the InChIKey of N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide?
The InChIKey is JHYRELOQYIDMOX-NFBKMPQASA-N. The full InChI is InChI=1S/C23H29N3O4/c27-20-17-26(13-9-21-29-15-4-16-30-21)14-10-23(20,19-5-2-1-3-6-19)25-22(28)18-7-11-24-12-8-18/h1-3,5-8,11-12,20-21,27H,4,9-10,13-17H2,(H,25,28)/t20-,23-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide?
N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 171907839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).