(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide

C17H26N4O3 — CID 135107590

IUPAC(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NC2CCN(c3ncccn3)CC2)CC[C@@H]1O
InChIInChI=1S/C17H26N4O3/c1-24-15-11-12(3-4-14(15)22)16(23)20-13-5-9-21(10-6-13)17-18-7-2-8-19-17/h2,7-8,12-15,22H,3-6,9-11H2,1H3,(H,20,23)/t12-,14+,15-/m1/s1
InChIKeyTYOTWOMCKLTDKG-VHDGCEQUSA-N
MW334.42 g/mol
LogP0.74
Rot. Bonds4

About (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide

(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide (PubChem CID 135107590) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide
PubChem CID135107590
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NC2CCN(c3ncccn3)CC2)CC[C@@H]1O
InChIInChI=1S/C17H26N4O3/c1-24-15-11-12(3-4-14(15)22)16(23)20-13-5-9-21(10-6-13)17-18-7-2-8-19-17/h2,7-8,12-15,22H,3-6,9-11H2,1H3,(H,20,23)/t12-,14+,15-/m1/s1
InChIKeyTYOTWOMCKLTDKG-VHDGCEQUSA-N
XLogP0.74
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide (CID 135107590) is (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)NC2CCN(c3ncccn3)CC2)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is TYOTWOMCKLTDKG-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-24-15-11-12(3-4-14(15)22)16(23)20-13-5-9-21(10-6-13)17-18-7-2-8-19-17/h2,7-8,12-15,22H,3-6,9-11H2,1H3,(H,20,23)/t12-,14+,15-/m1/s1.
What are the key properties of (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide?
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 135107590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).