(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol

C19H20N2O4 — CID 25017154

IUPAC(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol
SMILESCOc1cc([C@H]2C[C@H](O)C=C[C@@H]2Nc2ccccn2)cc2c1OCO2
InChIInChI=1S/C19H20N2O4/c1-23-16-8-12(9-17-19(16)25-11-24-17)14-10-13(22)5-6-15(14)21-18-4-2-3-7-20-18/h2-9,13-15,22H,10-11H2,1H3,(H,20,21)/t13-,14-,15+/m1/s1
InChIKeyVQGOOWIISALTTJ-KFWWJZLASA-N
MW340.38 g/mol
LogP2.70
Rot. Bonds4

About (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol

(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol (PubChem CID 25017154) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol
PubChem CID25017154
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol
SMILESCOc1cc([C@H]2C[C@H](O)C=C[C@@H]2Nc2ccccn2)cc2c1OCO2
InChIInChI=1S/C19H20N2O4/c1-23-16-8-12(9-17-19(16)25-11-24-17)14-10-13(22)5-6-15(14)21-18-4-2-3-7-20-18/h2-9,13-15,22H,10-11H2,1H3,(H,20,21)/t13-,14-,15+/m1/s1
InChIKeyVQGOOWIISALTTJ-KFWWJZLASA-N
XLogP2.70
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
CID 101462622
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270
tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
CID 71469342
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-2-ylethanamine
CID 115572033
(2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 97063326
methyl (1R,2S,3S,4S,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,5-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylate
CID 72793266
2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylmethyl)-1,3-thiazinan-4-one
CID 3814309
(14R)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95123035
tert-butyl N-[(1R,2S,3S,6R)-2,3-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-oxocyclohexyl]carbamate
CID 71469341
6-methoxy-2-[(1S,2R)-2-(7-methoxy-1,3-benzodioxol-5-yl)cyclopropyl]-1H-benzimidazole
CID 155814611
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
N-[(2S,4R,6S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
CID 50951645

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol?
The IUPAC name of (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol (CID 25017154) is (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol is COc1cc([C@H]2C[C@H](O)C=C[C@@H]2Nc2ccccn2)cc2c1OCO2.
What is the InChIKey of (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol?
The InChIKey is VQGOOWIISALTTJ-KFWWJZLASA-N. The full InChI is InChI=1S/C19H20N2O4/c1-23-16-8-12(9-17-19(16)25-11-24-17)14-10-13(22)5-6-15(14)21-18-4-2-3-7-20-18/h2-9,13-15,22H,10-11H2,1H3,(H,20,21)/t13-,14-,15+/m1/s1.
What are the key properties of (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol?
(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol has a molecular weight of 340.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol is sourced from PubChem (CID 25017154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).