1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C25H33N3O3 — CID 58080534

IUPAC1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H33N3O3/c1-19(2)15-28(17-21-13-23-24(26-14-21)31-12-6-11-30-23)25(29)22-9-10-27(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3
InChIKeyMBHHYDCDBKSJGU-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.75
Rot. Bonds7

About 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080534) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID58080534
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H33N3O3/c1-19(2)15-28(17-21-13-23-24(26-14-21)31-12-6-11-30-23)25(29)22-9-10-27(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3
InChIKeyMBHHYDCDBKSJGU-UHFFFAOYSA-N
XLogP3.75
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
(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
(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
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
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
4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
CID 58080641
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 66726496
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-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080430
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080534) is 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is MBHHYDCDBKSJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19(2)15-28(17-21-13-23-24(26-14-21)31-12-6-11-30-23)25(29)22-9-10-27(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3.
What are the key properties of 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).