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

C26H35N3O4 — CID 58080590

IUPAC(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ncccc1CN1CC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C26H35N3O4/c1-19(2)15-29(16-20-7-8-23-24(14-20)33-13-5-12-32-23)26(30)22-9-11-28(18-22)17-21-6-4-10-27-25(21)31-3/h4,6-8,10,14,19,22H,5,9,11-13,15-18H2,1-3H3/t22-/m1/s1
InChIKeyQPPZPGXPUCEHRR-JOCHJYFZSA-N
MW453.58 g/mol
LogP3.76
Rot. Bonds8

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

(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080590) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080590
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ncccc1CN1CC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1
InChIInChI=1S/C26H35N3O4/c1-19(2)15-29(16-20-7-8-23-24(14-20)33-13-5-12-32-23)26(30)22-9-11-28(18-22)17-21-6-4-10-27-25(21)31-3/h4,6-8,10,14,19,22H,5,9,11-13,15-18H2,1-3H3/t22-/m1/s1
InChIKeyQPPZPGXPUCEHRR-JOCHJYFZSA-N
XLogP3.76
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080590) is (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)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-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ncccc1CN1CC[C@@H](C(=O)N(Cc2ccc3c(c2)OCCCO3)CC(C)C)C1.
What is the InChIKey of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is QPPZPGXPUCEHRR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19(2)15-29(16-20-7-8-23-24(14-20)33-13-5-12-32-23)26(30)22-9-11-28(18-22)17-21-6-4-10-27-25(21)31-3/h4,6-8,10,14,19,22H,5,9,11-13,15-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-3-pyridinyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).