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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Related Compounds

methyl 9-(dimethylamino)-2-(4-methoxyphenyl)-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 21076405
1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
CID 69137892
3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine
CID 22277973
ethane;methyl 8-[4-(4-methylphenyl)phenyl]-2-phenyl-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 143661435
2,2-bis(4-methoxyphenyl)-9-morpholin-4-ylbenzo[h]chromene-5-carboxylic acid
CID 70233183
2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid
CID 69107163
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
carbanide;[2-[4-(dimethylamino)phenyl]-9-methoxy-2-phenyl-7H-benzo[h]chromen-7-id-5-yl]methanol;uranium(2+)
CID 163604783
methyl 2-(2-fluorophenyl)-9-methoxy-6-methyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromene-5-carboxylate
CID 22895158
1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline
CID 146553392
methyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-phenyl-8-[(4-phenylphenyl)carbamoyl]benzo[h]chromene-5-carboxylate
CID 66995549
buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine
CID 169103827

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).