(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

C27H35N3O5S — CID 144767029

IUPAC(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
SMILESC=C/C(=C\SC)n1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(C(O)C(C)C)c(OC)cc1OC2
InChIInChI=1S/C27H35N3O5S/c1-8-17(14-36-7)30-24-18-11-19(25(31)16(2)3)21(33-6)12-22(18)35-13-20(24)23(28-30)26(32)29-9-10-34-15-27(29,4)5/h8,11-12,14,16,25,31H,1,9-10,13,15H2,2-7H3/b17-14+
InChIKeyJTLQQTOAPIAWPC-SAPNQHFASA-N
MW513.66 g/mol
LogP4.74
Rot. Bonds7

About (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

(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 (PubChem CID 144767029) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144767029
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name(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
SMILESC=C/C(=C\SC)n1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(C(O)C(C)C)c(OC)cc1OC2
InChIInChI=1S/C27H35N3O5S/c1-8-17(14-36-7)30-24-18-11-19(25(31)16(2)3)21(33-6)12-22(18)35-13-20(24)23(28-30)26(32)29-9-10-34-15-27(29,4)5/h8,11-12,14,16,25,31H,1,9-10,13,15H2,2-7H3/b17-14+
InChIKeyJTLQQTOAPIAWPC-SAPNQHFASA-N
XLogP4.74
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

[1-(3-chloro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 118615230
4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluoropyridine-2-carboxamide
CID 118615745
(3,3-dimethylmorpholin-4-yl)-[1-(3-fluoro-5-methoxyphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615864
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056751
[1-(3-chloro-5-fluorophenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 118615270
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056984
4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one
CID 174012637
8-cyano-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;3,3-dimethylmorpholine;3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-8-carbonitrile
CID 158282196
5-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methoxypyridin-1-ium-3-carbonitrile
CID 118615713
tert-butyl (2R)-5-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 171507826
(2S)-5-[[2-[[5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]amino]-2-oxoethyl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 171507974
2-amino-N'-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]-N-(1-formylpiperidin-4-yl)butanediamide
CID 171507740

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(=C\SC)n1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(C(O)C(C)C)c(OC)cc1OC2.
What is the InChIKey of (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?
The InChIKey is JTLQQTOAPIAWPC-SAPNQHFASA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-8-17(14-36-7)30-24-18-11-19(25(31)16(2)3)21(33-6)12-22(18)35-13-20(24)23(28-30)26(32)29-9-10-34-15-27(29,4)5/h8,11-12,14,16,25,31H,1,9-10,13,15H2,2-7H3/b17-14+.
What are the key properties of (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?
(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 has a molecular weight of 513.66 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144767029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).