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

C25H28N2O3 — CID 54755602

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C)nc2)c2ccccc12
InChIInChI=1S/C25H28N2O3/c1-16-11-12-17(15-26-16)13-18-14-21(24(30-2)20-8-4-3-7-19(18)20)25(29)27-22-9-5-6-10-23(22)28/h3-4,7-8,11-12,14-15,22-23,28H,5-6,9-10,13H2,1-2H3,(H,27,29)/t22-,23-/m0/s1
InChIKeyDFJBEQGLNBNKEV-GOTSBHOMSA-N
MW404.51 g/mol
LogP4.18
Rot. Bonds5

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

N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide (PubChem CID 54755602) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
PubChem CID54755602
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
SMILESCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C)nc2)c2ccccc12
InChIInChI=1S/C25H28N2O3/c1-16-11-12-17(15-26-16)13-18-14-21(24(30-2)20-8-4-3-7-19(18)20)25(29)27-22-9-5-6-10-23(22)28/h3-4,7-8,11-12,14-15,22-23,28H,5-6,9-10,13H2,1-2H3,(H,27,29)/t22-,23-/m0/s1
InChIKeyDFJBEQGLNBNKEV-GOTSBHOMSA-N
XLogP4.18
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide (CID 54755602) is N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide is COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C)nc2)c2ccccc12.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?
The InChIKey is DFJBEQGLNBNKEV-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16-11-12-17(15-26-16)13-18-14-21(24(30-2)20-8-4-3-7-19(18)20)25(29)27-22-9-5-6-10-23(22)28/h3-4,7-8,11-12,14-15,22-23,28H,5-6,9-10,13H2,1-2H3,(H,27,29)/t22-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 54755602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).