methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

C35H36N2O4 — CID 21076405

IUPACmethyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCCC3)cc1)O2
InChIInChI=1S/C35H36N2O4/c1-36(2)28-13-8-24-22-32(34(38)40-4)30-18-19-35(41-33(30)31(24)23-28,26-11-16-29(39-3)17-12-26)25-9-14-27(15-10-25)37-20-6-5-7-21-37/h8-19,22-23H,5-7,20-21H2,1-4H3
InChIKeySZXQOOGBKAEUIO-UHFFFAOYSA-N
MW548.68 g/mol
LogP7.04
Rot. Bonds6

About methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate

methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 21076405) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
PubChem CID21076405
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Namemethyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCCC3)cc1)O2
InChIInChI=1S/C35H36N2O4/c1-36(2)28-13-8-24-22-32(34(38)40-4)30-18-19-35(41-33(30)31(24)23-28,26-11-16-29(39-3)17-12-26)25-9-14-27(15-10-25)37-20-6-5-7-21-37/h8-19,22-23H,5-7,20-21H2,1-4H3
InChIKeySZXQOOGBKAEUIO-UHFFFAOYSA-N
XLogP7.04
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
CID 71129843
methyl 8-methoxy-2-(4-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)benzo[h]chromene-5-carboxylate
CID 142000325
2,2-bis(4-methoxyphenyl)-9-morpholin-4-ylbenzo[h]chromene-5-carboxylic acid
CID 70233183
ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 143661435
methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
CID 66995549
methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
methyl 7,8-dimethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 69440282
methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895158
[2,2-bis[4-(dimethylamino)phenyl]-9-methoxybenzo[h]chromen-5-yl]-bis(4-methoxyphenyl)methanol
CID 102259865
2-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxyethyl 9-(dimethylamino)-2,2-bis[4-(dimethylamino)phenyl]benzo[h]chromene-5-carboxylate
CID 58912273
4-[4-[9-methoxy-2-(4-morpholin-4-ylphenyl)benzo[h]chromen-2-yl]phenyl]morpholine
CID 22624741

Frequently Asked Questions

What is the IUPAC name of methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate (CID 21076405) is methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is COC(=O)c1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccc(OC)cc1)(c1ccc(N3CCCCC3)cc1)O2.
What is the InChIKey of methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is SZXQOOGBKAEUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-36(2)28-13-8-24-22-32(34(38)40-4)30-18-19-35(41-33(30)31(24)23-28,26-11-16-29(39-3)17-12-26)25-9-14-27(15-10-25)37-20-6-5-7-21-37/h8-19,22-23H,5-7,20-21H2,1-4H3.
What are the key properties of methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate?
methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 21076405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).