1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H29ClN2O3 — CID 78335184

IUPAC1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cccc(N2C(=O)C3=C(C(=O)C4CC(Cl)CCC4O3)C2c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C27H29ClN2O3/c1-15-6-5-7-21(29-15)30-23(16-8-10-17(11-9-16)27(2,3)4)22-24(31)19-14-18(28)12-13-20(19)33-25(22)26(30)32/h5-11,18-20,23H,12-14H2,1-4H3
InChIKeyGUPSGHDLEPYZSL-UHFFFAOYSA-N
MW464.99 g/mol
LogP5.40
Rot. Bonds2

About 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78335184) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78335184
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cccc(N2C(=O)C3=C(C(=O)C4CC(Cl)CCC4O3)C2c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C27H29ClN2O3/c1-15-6-5-7-21(29-15)30-23(16-8-10-17(11-9-16)27(2,3)4)22-24(31)19-14-18(28)12-13-20(19)33-25(22)26(30)32/h5-11,18-20,23H,12-14H2,1-4H3
InChIKeyGUPSGHDLEPYZSL-UHFFFAOYSA-N
XLogP5.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317315
7-bromo-1-(4-chlorophenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78336429
1-(4-fluorophenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317045
1-(4-tert-butylphenyl)-7-methyl-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74720945
2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78355269
1-(4-hexoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78338382
7-fluoro-2-(6-methyl-2-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74721517
1-(3-hydroxyphenyl)-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78229783
1-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78354327
7-chloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252488
7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254692
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256176

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78335184) is 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cccc(N2C(=O)C3=C(C(=O)C4CC(Cl)CCC4O3)C2c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GUPSGHDLEPYZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-15-6-5-7-21(29-15)30-23(16-8-10-17(11-9-16)27(2,3)4)22-24(31)19-14-18(28)12-13-20(19)33-25(22)26(30)32/h5-11,18-20,23H,12-14H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 464.99 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78335184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).