N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C29H39ClN2O2 — CID 58080399

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCc1cccc(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1C
InChIInChI=1S/C29H39ClN2O2/c1-20(2)16-32(17-23-14-24-9-5-6-13-34-28(24)27(30)15-23)29(33)26-11-12-31(19-26)18-25-10-7-8-21(3)22(25)4/h7-8,10,14-15,20,26H,5-6,9,11-13,16-19H2,1-4H3
InChIKeyPXBAHNPDISPYMO-UHFFFAOYSA-N
MW483.10 g/mol
LogP6.18
Rot. Bonds7

About N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080399) has the molecular formula C29H39ClN2O2 and a molecular weight of 483.10 g/mol. Its IUPAC name is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080399
Molecular FormulaC29H39ClN2O2
Molecular Weight483.10 g/mol
Exact Mass482.27
IUPAC NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCc1cccc(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1C
InChIInChI=1S/C29H39ClN2O2/c1-20(2)16-32(17-23-14-24-9-5-6-13-34-28(24)27(30)15-23)29(33)26-11-12-31(19-26)18-25-10-7-8-21(3)22(25)4/h7-8,10,14-15,20,26H,5-6,9,11-13,16-19H2,1-4H3
InChIKeyPXBAHNPDISPYMO-UHFFFAOYSA-N
XLogP6.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

A457 Antagonist
CID 58080413
US8722896, (-)-(3R)-1-(2-Methoxybenzyl)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080397
1-[2-[2-Chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 134150746
US8722896, (-)-(3R)-1-Benzyl-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 46239965
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methyl-2,3-dihydroindol-7-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080379
US8722896, (-)-(3R)-1-(2-Chlorobenzyl)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080390
US8722896, (-)-(3R)-1-(2-Flurobenzyl)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080398
US8722896, (+/-)-1-Benzyl-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-propyl pyrrolidine-3-carboxamide
CID 58080400
US8722896, (-)-(3R)-1-(2-Methoxy-3-methyl-benzyl)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080404
US8722896, (+/-)-2-Methyl-3-(benzylmethylamino)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080418
US8722896, (-)-(3R)-1-(Indolin-7-ylmethyl)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080421
US8722896, (-)-(3R)-1-(2-Trifluoromethoxybenzyl)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080426

Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080399) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is Cc1cccc(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1C.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is PXBAHNPDISPYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O2/c1-20(2)16-32(17-23-14-24-9-5-6-13-34-28(24)27(30)15-23)29(33)26-11-12-31(19-26)18-25-10-7-8-21(3)22(25)4/h7-8,10,14-15,20,26H,5-6,9,11-13,16-19H2,1-4H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 483.10 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,3-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).