[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

About [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18464856) has the molecular formula C39H49Cl2N5O5 and a molecular weight of 738.76 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name	[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID	18464856
Molecular Formula	C39H49Cl2N5O5
Molecular Weight	738.76 g/mol
Exact Mass	737.31
IUPAC Name	[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	CCCOCCn1c(N2CCCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChI	InChI=1S/C39H49Cl2N5O5/c1-5-22-51-23-21-46-33-10-7-6-9-32(33)42-38(46)44-16-8-15-43(19-20-44)17-13-39(29-11-12-30(40)31(41)26-29)14-18-45(27-39)37(47)28-24-34(48-2)36(50-4)35(25-28)49-3/h6-7,9-12,24-26H,5,8,13-23,27H2,1-4H3
InChIKey	KPMPJRXLRZPRJI-UHFFFAOYSA-N
XLogP	7.18
TPSA	81.53 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18464856) is [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCCOCCn1c(N2CCCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is KPMPJRXLRZPRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2N5O5/c1-5-22-51-23-21-46-33-10-7-6-9-32(33)42-38(46)44-16-8-15-43(19-20-44)17-13-39(29-11-12-30(40)31(41)26-29)14-18-45(27-39)37(47)28-24-34(48-2)36(50-4)35(25-28)49-3/h6-7,9-12,24-26H,5,8,13-23,27H2,1-4H3.

What are the key properties of [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 738.76 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-propoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18464856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).