methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate

C35H36N2O3 — CID 71129843

IUPACmethyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCCCC3)cc1)O2
InChIInChI=1S/C35H36N2O3/c1-36(2)30-15-12-25-22-26(23-33(38)39-3)31-18-19-35(27-10-6-4-7-11-27,40-34(31)32(25)24-30)28-13-16-29(17-14-28)37-20-8-5-9-21-37/h4,6-7,10-19,22,24H,5,8-9,20-21,23H2,1-3H3
InChIKeySPHXSGUYUODQKS-UHFFFAOYSA-N
MW532.68 g/mol
LogP6.96
Rot. Bonds6

About methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate

methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate (PubChem CID 71129843) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
PubChem CID71129843
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Namemethyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCCCC3)cc1)O2
InChIInChI=1S/C35H36N2O3/c1-36(2)30-15-12-25-22-26(23-33(38)39-3)31-18-19-35(27-10-6-4-7-11-27,40-34(31)32(25)24-30)28-13-16-29(17-14-28)37-20-8-5-9-21-37/h4,6-7,10-19,22,24H,5,8-9,20-21,23H2,1-3H3
InChIKeySPHXSGUYUODQKS-UHFFFAOYSA-N
XLogP6.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate?
The IUPAC name of methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate (CID 71129843) is methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate.
What is the SMILES notation for methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate?
The canonical SMILES for methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate is COC(=O)Cc1cc2ccc(N(C)C)cc2c2c1C=CC(c1ccccc1)(c1ccc(N3CCCCC3)cc1)O2.
What is the InChIKey of methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate?
The InChIKey is SPHXSGUYUODQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-36(2)30-15-12-25-22-26(23-33(38)39-3)31-18-19-35(27-10-6-4-7-11-27,40-34(31)32(25)24-30)28-13-16-29(17-14-28)37-20-8-5-9-21-37/h4,6-7,10-19,22,24H,5,8-9,20-21,23H2,1-3H3.
What are the key properties of methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate?
methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate has a molecular weight of 532.68 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate is sourced from PubChem (CID 71129843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).