(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol

C24H35N2O3P — CID 11881737

IUPAC(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccncc1
InChIInChI=1S/C24H35N2O3P/c1-17(2)22-11-6-18(3)16-23(22)29-30(28,24(27)19-12-14-25-15-13-19)21-9-7-20(8-10-21)26(4)5/h7-10,12-15,17-18,22-24,27H,6,11,16H2,1-5H3/t18-,22+,23-,24+,30+/m1/s1
InChIKeyHUQRNDUHICMJEI-OAUMQMJJSA-N
MW430.53 g/mol
LogP5.22
Rot. Bonds7

About (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol

(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol (PubChem CID 11881737) has the molecular formula C24H35N2O3P and a molecular weight of 430.53 g/mol. Its IUPAC name is (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol.

Molecular Properties

Compound Name(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
PubChem CID11881737
Molecular FormulaC24H35N2O3P
Molecular Weight430.53 g/mol
Exact Mass430.24
IUPAC Name(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccncc1
InChIInChI=1S/C24H35N2O3P/c1-17(2)22-11-6-18(3)16-23(22)29-30(28,24(27)19-12-14-25-15-13-19)21-9-7-20(8-10-21)26(4)5/h7-10,12-15,17-18,22-24,27H,6,11,16H2,1-5H3/t18-,22+,23-,24+,30+/m1/s1
InChIKeyHUQRNDUHICMJEI-OAUMQMJJSA-N
XLogP5.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol
CID 98376985
(R)-(4-bromophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124759499
(S)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 51458648
(R)-1,3-benzodioxol-5-yl-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124722836
(3,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphoryl]methanol
CID 3392793
(R)-[4-(dimethylamino)phenyl]-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 124724089
(S)-[4-(dimethylamino)phenyl]-[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 98341716
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol
CID 98342119
(S)-(2,4-dichlorophenyl)-[[4-(dimethylamino)phenyl]-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 98346748
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methyl]-N,N-dimethylaniline
CID 124775047
4-[[(S)-anilino(phenyl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457939
4-[[(S)-anilino(phenyl)methyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 51457902

Frequently Asked Questions

What is the IUPAC name of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?
The IUPAC name of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol (CID 11881737) is (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol.
What is the SMILES notation for (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?
The canonical SMILES for (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccncc1.
What is the InChIKey of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?
The InChIKey is HUQRNDUHICMJEI-OAUMQMJJSA-N. The full InChI is InChI=1S/C24H35N2O3P/c1-17(2)22-11-6-18(3)16-23(22)29-30(28,24(27)19-12-14-25-15-13-19)21-9-7-20(8-10-21)26(4)5/h7-10,12-15,17-18,22-24,27H,6,11,16H2,1-5H3/t18-,22+,23-,24+,30+/m1/s1.
What are the key properties of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol?
(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol has a molecular weight of 430.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-4-ylmethanol is sourced from PubChem (CID 11881737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).