[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C26H31N3O4 — CID 155263453

IUPAC[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESC/C=C\C(=C/C)n1nc(C(=O)N2CCC(O)C2)c2c1-c1cc(C=C(C)C)c(OC)cc1OC2
InChIInChI=1S/C26H31N3O4/c1-6-8-18(7-2)29-25-20-12-17(11-16(3)4)22(32-5)13-23(20)33-15-21(25)24(27-29)26(31)28-10-9-19(30)14-28/h6-8,11-13,19,30H,9-10,14-15H2,1-5H3/b8-6-,18-7+
InChIKeyJNOFBZJVWXDHTC-GGUTUHCVSA-N
MW449.55 g/mol
LogP4.52
Rot. Bonds5

About [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 155263453) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID155263453
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESC/C=C\C(=C/C)n1nc(C(=O)N2CCC(O)C2)c2c1-c1cc(C=C(C)C)c(OC)cc1OC2
InChIInChI=1S/C26H31N3O4/c1-6-8-18(7-2)29-25-20-12-17(11-16(3)4)22(32-5)13-23(20)33-15-21(25)24(27-29)26(31)28-10-9-19(30)14-28/h6-8,11-13,19,30H,9-10,14-15H2,1-5H3/b8-6-,18-7+
InChIKeyJNOFBZJVWXDHTC-GGUTUHCVSA-N
XLogP4.52
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone with MolForge

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Related Compounds

(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 155263651
ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 87057058
3-ethyl-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole
CID 142730350
7-methoxy-8-(2-methylprop-1-enyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368642
[(3R)-3-hydroxypyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 66291347
(3,3-dimethylmorpholin-4-yl)-[8-(1-hydroxy-2-methylpropyl)-7-methoxy-1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 144767029
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
[5-amino-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyphenyl] acetate
CID 153370009

Frequently Asked Questions

What is the IUPAC name of [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 155263453) is [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is C/C=C\C(=C/C)n1nc(C(=O)N2CCC(O)C2)c2c1-c1cc(C=C(C)C)c(OC)cc1OC2.
What is the InChIKey of [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is JNOFBZJVWXDHTC-GGUTUHCVSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-6-8-18(7-2)29-25-20-12-17(11-16(3)4)22(32-5)13-23(20)33-15-21(25)24(27-29)26(31)28-10-9-19(30)14-28/h6-8,11-13,19,30H,9-10,14-15H2,1-5H3/b8-6-,18-7+.
What are the key properties of [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 449.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 155263453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).