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

C29H39ClN2O2 — CID 58080580

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1
InChIInChI=1S/C29H39ClN2O2/c1-20(2)16-32(17-23-14-24-7-5-6-12-34-28(24)27(30)15-23)29(33)25-10-11-31(18-25)19-26-13-21(3)8-9-22(26)4/h8-9,13-15,20,25H,5-7,10-12,16-19H2,1-4H3
InChIKeyYUTWNVJKLHZRRO-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-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080580) 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-[(2,5-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-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080580
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-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1
InChIInChI=1S/C29H39ClN2O2/c1-20(2)16-32(17-23-14-24-7-5-6-12-34-28(24)27(30)15-23)29(33)25-10-11-31(18-25)19-26-13-21(3)8-9-22(26)4/h8-9,13-15,20,25H,5-7,10-12,16-19H2,1-4H3
InChIKeyYUTWNVJKLHZRRO-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

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Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-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-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080580) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-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-[(2,5-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-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is Cc1ccc(C)c(CN2CCC(C(=O)N(Cc3cc(Cl)c4c(c3)CCCCO4)CC(C)C)C2)c1.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is YUTWNVJKLHZRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O2/c1-20(2)16-32(17-23-14-24-7-5-6-12-34-28(24)27(30)15-23)29(33)25-10-11-31(18-25)19-26-13-21(3)8-9-22(26)4/h8-9,13-15,20,25H,5-7,10-12,16-19H2,1-4H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(2,5-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-[(2,5-dimethylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).