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

C25H32ClN3O3 — CID 58080456

IUPAC(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccncc2)C1
InChIInChI=1S/C25H32ClN3O3/c1-18(2)14-29(16-20-12-22(26)24-23(13-20)31-10-3-11-32-24)25(30)21-6-9-28(17-21)15-19-4-7-27-8-5-19/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3/t21-/m1/s1
InChIKeyMCOPITYNJCCGJK-OAQYLSRUSA-N
MW458.00 g/mol
LogP4.40
Rot. Bonds7

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

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 58080456) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID58080456
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccncc2)C1
InChIInChI=1S/C25H32ClN3O3/c1-18(2)14-29(16-20-12-22(26)24-23(13-20)31-10-3-11-32-24)25(30)21-6-9-28(17-21)15-19-4-7-27-8-5-19/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3/t21-/m1/s1
InChIKeyMCOPITYNJCCGJK-OAQYLSRUSA-N
XLogP4.40
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
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]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726118
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-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080430
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-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080550
(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
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080658
(3R)-N-[(6-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 66726389

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccncc2)C1.
What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is MCOPITYNJCCGJK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-18(2)14-29(16-20-12-22(26)24-23(13-20)31-10-3-11-32-24)25(30)21-6-9-28(17-21)15-19-4-7-27-8-5-19/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 4.40, 7 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]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).