4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one

C17H25Cl2N3O2 — CID 167323515

IUPAC4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one
SMILESN[C@H](C1CCN(c2cc[nH]c(=O)c2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H25Cl2N3O2/c18-13-8-12(15(23)9-14(13)19)17(20)10-2-5-22(6-3-10)11-1-4-21-16(24)7-11/h1,4,7,10,12-15,17,23H,2-3,5-6,8-9,20H2,(H,21,24)/t12?,13?,14?,15?,17-/m1/s1
InChIKeyANTMQLHYKZQMJK-UGQLREHASA-N
MW374.31 g/mol
LogP1.90
Rot. Bonds3

About 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one

4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one (PubChem CID 167323515) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one
PubChem CID167323515
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one
SMILESN[C@H](C1CCN(c2cc[nH]c(=O)c2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H25Cl2N3O2/c18-13-8-12(15(23)9-14(13)19)17(20)10-2-5-22(6-3-10)11-1-4-21-16(24)7-11/h1,4,7,10,12-15,17,23H,2-3,5-6,8-9,20H2,(H,21,24)/t12?,13?,14?,15?,17-/m1/s1
InChIKeyANTMQLHYKZQMJK-UGQLREHASA-N
XLogP1.90
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one (CID 167323515) is 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one is N[C@H](C1CCN(c2cc[nH]c(=O)c2)CC1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one?
The InChIKey is ANTMQLHYKZQMJK-UGQLREHASA-N. The full InChI is InChI=1S/C17H25Cl2N3O2/c18-13-8-12(15(23)9-14(13)19)17(20)10-2-5-22(6-3-10)11-1-4-21-16(24)7-11/h1,4,7,10,12-15,17,23H,2-3,5-6,8-9,20H2,(H,21,24)/t12?,13?,14?,15?,17-/m1/s1.
What are the key properties of 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one?
4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one has a molecular weight of 374.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 167323515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).