5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde

C29H30N2O3 — CID 118671827

IUPAC5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
SMILESCOc1ncc(C=O)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C29H30N2O3/c1-31(2)17-16-29(33,26-15-9-13-22-10-7-8-14-24(22)26)27(23-11-5-4-6-12-23)25-18-21(20-32)19-30-28(25)34-3/h4-15,18-20,27,33H,16-17H2,1-3H3
InChIKeyJPFYIIPWRNODAG-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.03
Rot. Bonds9

About 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde

5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde (PubChem CID 118671827) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
PubChem CID118671827
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
SMILESCOc1ncc(C=O)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C29H30N2O3/c1-31(2)17-16-29(33,26-15-9-13-22-10-7-8-14-24(22)26)27(23-11-5-4-6-12-23)25-18-21(20-32)19-30-28(25)34-3/h4-15,18-20,27,33H,16-17H2,1-3H3
InChIKeyJPFYIIPWRNODAG-UHFFFAOYSA-N
XLogP5.03
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118671929
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
4-(dimethylamino)-1-[2-methoxy-5-[(E)-5-methylsulfanylpent-2-en-3-yl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129156873
CID 88964570
CID 88964570
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 151637427
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one
CID 162054752
1-(2-methoxy-5-phenyl-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 174985178
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde?
The IUPAC name of 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde (CID 118671827) is 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde is COc1ncc(C=O)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde?
The InChIKey is JPFYIIPWRNODAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-31(2)17-16-29(33,26-15-9-13-22-10-7-8-14-24(22)26)27(23-11-5-4-6-12-23)25-18-21(20-32)19-30-28(25)34-3/h4-15,18-20,27,33H,16-17H2,1-3H3.
What are the key properties of 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde?
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde has a molecular weight of 454.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 118671827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).