4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol

C24H25NO3 — CID 86668318

IUPAC4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol
SMILESCC1CC(N(C)C)C(O)C(Oc2ccc3ccc4cccc5ccc2c3c45)O1
InChIInChI=1S/C24H25NO3/c1-14-13-19(25(2)3)23(26)24(27-14)28-20-12-10-17-8-7-15-5-4-6-16-9-11-18(20)22(17)21(15)16/h4-12,14,19,23-24,26H,13H2,1-3H3
InChIKeyWDCCPTZURRONJO-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.39
Rot. Bonds3

About 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol

4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol (PubChem CID 86668318) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol.

Molecular Properties

Compound Name4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol
PubChem CID86668318
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol
SMILESCC1CC(N(C)C)C(O)C(Oc2ccc3ccc4cccc5ccc2c3c45)O1
InChIInChI=1S/C24H25NO3/c1-14-13-19(25(2)3)23(26)24(27-14)28-20-12-10-17-8-7-15-5-4-6-16-9-11-18(20)22(17)21(15)16/h4-12,14,19,23-24,26H,13H2,1-3H3
InChIKeyWDCCPTZURRONJO-UHFFFAOYSA-N
XLogP4.39
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
CID 123804366
trimethyl(pyren-1-yloxy)silane
CID 14009442
(6R)-4-(dimethylamino)-2-(6-hydroxycyclotridecyl)oxy-6-methyloxan-3-ol
CID 67068127
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
CID 71430889
(2R,3S)-2-(hydroxymethyl)-5-pyren-1-yloxolan-3-ol
CID 87769450
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
5-naphthalen-1-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6,7-triol
CID 142590210
sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
CID 53398703
CID 159842557
CID 159842557
[5-(hydroxymethyl)-2-pyren-1-yl-1,3-dioxolan-4-yl]methanol
CID 151673911
[(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyren-1-yl hydrogen phosphate
CID 90917229
(2R,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-ol;ethane
CID 145399800

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol?
The IUPAC name of 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol (CID 86668318) is 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol.
What is the SMILES notation for 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol?
The canonical SMILES for 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol is CC1CC(N(C)C)C(O)C(Oc2ccc3ccc4cccc5ccc2c3c45)O1.
What is the InChIKey of 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol?
The InChIKey is WDCCPTZURRONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-14-13-19(25(2)3)23(26)24(27-14)28-20-12-10-17-8-7-15-5-4-6-16-9-11-18(20)22(17)21(15)16/h4-12,14,19,23-24,26H,13H2,1-3H3.
What are the key properties of 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol?
4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol has a molecular weight of 375.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol is sourced from PubChem (CID 86668318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).