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

C27H35ClN2O4 — CID 58080397

IUPAC(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C27H35ClN2O4/c1-19(2)15-30(16-20-13-23(28)26-25(14-20)33-11-6-12-34-26)27(31)22-9-10-29(18-22)17-21-7-4-5-8-24(21)32-3/h4-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-3H3/t22-/m1/s1
InChIKeyMNALEGAPZJRICC-JOCHJYFZSA-N
MW487.04 g/mol
LogP5.02
Rot. Bonds8

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

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080397) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080397
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C27H35ClN2O4/c1-19(2)15-30(16-20-13-23(28)26-25(14-20)33-11-6-12-34-26)27(31)22-9-10-29(18-22)17-21-7-4-5-8-24(21)32-3/h4-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-3H3/t22-/m1/s1
InChIKeyMNALEGAPZJRICC-JOCHJYFZSA-N
XLogP5.02
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080397) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccccc1CN1CC[C@@H](C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1.
What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is MNALEGAPZJRICC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35ClN2O4/c1-19(2)15-30(16-20-13-23(28)26-25(14-20)33-11-6-12-34-26)27(31)22-9-10-29(18-22)17-21-7-4-5-8-24(21)32-3/h4-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 487.04 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).