4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide

C24H25ClN2O3 — CID 54755601

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
InChIInChI=1S/C24H25ClN2O3/c1-30-23-18-7-3-2-6-17(18)16(12-15-10-11-22(25)26-14-15)13-19(23)24(29)27-20-8-4-5-9-21(20)28/h2-3,6-7,10-11,13-14,20-21,28H,4-5,8-9,12H2,1H3,(H,27,29)/t20-,21-/m0/s1
InChIKeyFYFIPDAYWLZXRD-SFTDATJTSA-N
MW424.93 g/mol
LogP4.52
Rot. Bonds5

About 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide

4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide (PubChem CID 54755601) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide
PubChem CID54755601
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
InChIInChI=1S/C24H25ClN2O3/c1-30-23-18-7-3-2-6-17(18)16(12-15-10-11-22(25)26-14-15)13-19(23)24(29)27-20-8-4-5-9-21(20)28/h2-3,6-7,10-11,13-14,20-21,28H,4-5,8-9,12H2,1H3,(H,27,29)/t20-,21-/m0/s1
InChIKeyFYFIPDAYWLZXRD-SFTDATJTSA-N
XLogP4.52
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide (CID 54755601) is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide is COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide?
The InChIKey is FYFIPDAYWLZXRD-SFTDATJTSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-30-23-18-7-3-2-6-17(18)16(12-15-10-11-22(25)26-14-15)13-19(23)24(29)27-20-8-4-5-9-21(20)28/h2-3,6-7,10-11,13-14,20-21,28H,4-5,8-9,12H2,1H3,(H,27,29)/t20-,21-/m0/s1.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 54755601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).