1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea

C31H32N4O2 — CID 137422971

IUPAC1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea
SMILESCc1ccc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C(C)(C)C[C@H]3O)cc2C)cn1
InChIInChI=1S/C31H32N4O2/c1-19-16-25(28(21-10-6-5-7-11-21)34-27(19)22-15-14-20(2)32-18-22)33-30(37)35-29-23-12-8-9-13-24(23)31(3,4)17-26(29)36/h5-16,18,26,29,36H,17H2,1-4H3,(H2,33,35,37)/t26-,29-/m1/s1
InChIKeyLHYGGYLVTFECKF-GGXMVOPNSA-N
MW492.62 g/mol
LogP6.33
Rot. Bonds4

About 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea (PubChem CID 137422971) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea
PubChem CID137422971
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea
SMILESCc1ccc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C(C)(C)C[C@H]3O)cc2C)cn1
InChIInChI=1S/C31H32N4O2/c1-19-16-25(28(21-10-6-5-7-11-21)34-27(19)22-15-14-20(2)32-18-22)33-30(37)35-29-23-12-8-9-13-24(23)31(3,4)17-26(29)36/h5-16,18,26,29,36H,17H2,1-4H3,(H2,33,35,37)/t26-,29-/m1/s1
InChIKeyLHYGGYLVTFECKF-GGXMVOPNSA-N
XLogP6.33
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea?
The IUPAC name of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea (CID 137422971) is 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea is Cc1ccc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C(C)(C)C[C@H]3O)cc2C)cn1.
What is the InChIKey of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea?
The InChIKey is LHYGGYLVTFECKF-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-19-16-25(28(21-10-6-5-7-11-21)34-27(19)22-15-14-20(2)32-18-22)33-30(37)35-29-23-12-8-9-13-24(23)31(3,4)17-26(29)36/h5-16,18,26,29,36H,17H2,1-4H3,(H2,33,35,37)/t26-,29-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea?
1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea has a molecular weight of 492.62 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methyl-3-pyridinyl)-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137422971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).