N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C26H32Cl2N2O3 — CID 58080390

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C26H32Cl2N2O3/c1-18(2)14-30(15-19-12-23(28)25-24(13-19)32-10-5-11-33-25)26(31)21-8-9-29(17-21)16-20-6-3-4-7-22(20)27/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3
InChIKeyGRABDEZAYUVDEF-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.66
Rot. Bonds7

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080390) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080390
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C26H32Cl2N2O3/c1-18(2)14-30(15-19-12-23(28)25-24(13-19)32-10-5-11-33-25)26(31)21-8-9-29(17-21)16-20-6-3-4-7-22(20)27/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3
InChIKeyGRABDEZAYUVDEF-UHFFFAOYSA-N
XLogP5.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080390) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2Cl)C1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is GRABDEZAYUVDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-18(2)14-30(15-19-12-23(28)25-24(13-19)32-10-5-11-33-25)26(31)21-8-9-29(17-21)16-20-6-3-4-7-22(20)27/h3-4,6-7,12-13,18,21H,5,8-11,14-17H2,1-2H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).