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

C28H37ClN2O4 — CID 58080404

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1c(C)cccc1CN1CCC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C28H37ClN2O4/c1-19(2)15-31(16-21-13-24(29)27-25(14-21)34-11-6-12-35-27)28(32)23-9-10-30(18-23)17-22-8-5-7-20(3)26(22)33-4/h5,7-8,13-14,19,23H,6,9-12,15-18H2,1-4H3
InChIKeyVVFHLEGKGYADNF-UHFFFAOYSA-N
MW501.07 g/mol
LogP5.33
Rot. Bonds8

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080404) has the molecular formula C28H37ClN2O4 and a molecular weight of 501.07 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080404
Molecular FormulaC28H37ClN2O4
Molecular Weight501.07 g/mol
Exact Mass500.24
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1c(C)cccc1CN1CCC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C28H37ClN2O4/c1-19(2)15-31(16-21-13-24(29)27-25(14-21)34-11-6-12-35-27)28(32)23-9-10-30(18-23)17-22-8-5-7-20(3)26(22)33-4/h5,7-8,13-14,19,23H,6,9-12,15-18H2,1-4H3
InChIKeyVVFHLEGKGYADNF-UHFFFAOYSA-N
XLogP5.33
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide with MolForge

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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-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080404) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1c(C)cccc1CN1CCC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is VVFHLEGKGYADNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O4/c1-19(2)15-31(16-21-13-24(29)27-25(14-21)34-11-6-12-35-27)28(32)23-9-10-30(18-23)17-22-8-5-7-20(3)26(22)33-4/h5,7-8,13-14,19,23H,6,9-12,15-18H2,1-4H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 501.07 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxy-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).