(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C26H34N2O4 — CID 58080606

IUPAC(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2O)C1
InChIInChI=1S/C26H34N2O4/c1-19(2)15-28(16-20-8-9-24-25(14-20)32-13-5-12-31-24)26(30)22-10-11-27(18-22)17-21-6-3-4-7-23(21)29/h3-4,6-9,14,19,22,29H,5,10-13,15-18H2,1-2H3/t22-/m1/s1
InChIKeyPCWDNGPMDMURKX-JOCHJYFZSA-N
MW438.57 g/mol
LogP4.06
Rot. Bonds7

About (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080606) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080606
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2O)C1
InChIInChI=1S/C26H34N2O4/c1-19(2)15-28(16-20-8-9-24-25(14-20)32-13-5-12-31-24)26(30)22-10-11-27(18-22)17-21-6-3-4-7-23(21)29/h3-4,6-9,14,19,22,29H,5,10-13,15-18H2,1-2H3/t22-/m1/s1
InChIKeyPCWDNGPMDMURKX-JOCHJYFZSA-N
XLogP4.06
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
(3R)-N-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080550
1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080534
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080656
1-(2,3-dihydro-1-benzofuran-7-ylmethyl)-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 91086147
1-[(2-ethyl-3-fluorophenyl)methyl]-N-(2-methylpropyl)-N-[(6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-8-yl)methyl]pyrrolidine-3-carboxamide
CID 145382296
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080481
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 58080456
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432163
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432220

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080606) is (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2O)C1.
What is the InChIKey of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is PCWDNGPMDMURKX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19(2)15-28(16-20-8-9-24-25(14-20)32-13-5-12-31-24)26(30)22-10-11-27(18-22)17-21-6-3-4-7-23(21)29/h3-4,6-9,14,19,22,29H,5,10-13,15-18H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).