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

C25H28ClN3O2 — CID 130441262

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
SMILESCNCc1c(C(=O)NC2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
InChIInChI=1S/C25H28ClN3O2/c1-27-15-21-19-7-3-2-6-18(19)17(12-16-10-11-24(26)28-14-16)13-20(21)25(31)29-22-8-4-5-9-23(22)30/h2-3,6-7,10-11,13-14,22-23,27,30H,4-5,8-9,12,15H2,1H3,(H,29,31)/t22?,23-/m0/s1
InChIKeyRCIHREDONFFBEM-WCSIJFPASA-N
MW437.97 g/mol
LogP4.23
Rot. Bonds6

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

4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide (PubChem CID 130441262) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
PubChem CID130441262
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
SMILESCNCc1c(C(=O)NC2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
InChIInChI=1S/C25H28ClN3O2/c1-27-15-21-19-7-3-2-6-18(19)17(12-16-10-11-24(26)28-14-16)13-20(21)25(31)29-22-8-4-5-9-23(22)30/h2-3,6-7,10-11,13-14,22-23,27,30H,4-5,8-9,12,15H2,1H3,(H,29,31)/t22?,23-/m0/s1
InChIKeyRCIHREDONFFBEM-WCSIJFPASA-N
XLogP4.23
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.23
H-Bond Donors ≤ 53
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-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide (CID 130441262) is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide is CNCc1c(C(=O)NC2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide?
The InChIKey is RCIHREDONFFBEM-WCSIJFPASA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-27-15-21-19-7-3-2-6-18(19)17(12-16-10-11-24(26)28-14-16)13-20(21)25(31)29-22-8-4-5-9-23(22)30/h2-3,6-7,10-11,13-14,22-23,27,30H,4-5,8-9,12,15H2,1H3,(H,29,31)/t22?,23-/m0/s1.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 130441262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).