3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide

C25H30ClN3O3 — CID 163817348

IUPAC3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide
SMILESCCOc1ccc(C(=O)N2C[C@H]3CCCN(CCC(=O)Nc4ccc(Cl)cc4)[C@H]3C2)cc1
InChIInChI=1S/C25H30ClN3O3/c1-2-32-22-11-5-18(6-12-22)25(31)29-16-19-4-3-14-28(23(19)17-29)15-13-24(30)27-21-9-7-20(26)8-10-21/h5-12,19,23H,2-4,13-17H2,1H3,(H,27,30)/t19-,23+/m1/s1
InChIKeyNSLWDBZEVXIPND-XXBNENTESA-N
MW455.99 g/mol
LogP4.30
Rot. Bonds7

About 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide

3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide (PubChem CID 163817348) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide
PubChem CID163817348
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide
SMILESCCOc1ccc(C(=O)N2C[C@H]3CCCN(CCC(=O)Nc4ccc(Cl)cc4)[C@H]3C2)cc1
InChIInChI=1S/C25H30ClN3O3/c1-2-32-22-11-5-18(6-12-22)25(31)29-16-19-4-3-14-28(23(19)17-29)15-13-24(30)27-21-9-7-20(26)8-10-21/h5-12,19,23H,2-4,13-17H2,1H3,(H,27,30)/t19-,23+/m1/s1
InChIKeyNSLWDBZEVXIPND-XXBNENTESA-N
XLogP4.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide with MolForge

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Related Compounds

3-(4-chlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 108741133
N-(4-ethoxyphenyl)-2-[4-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54831051
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668
2-(4-chlorophenyl)-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 45128141
N-(4-chlorophenyl)-4-(3-methylpiperidine-1-carbonyl)benzamide
CID 109048985
N-(4-ethoxyphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583349
(3S)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
1-(4-chlorobenzoyl)-N-[4-[2-(diethylamino)ethoxy]phenyl]piperidine-3-carboxamide
CID 55527967
4-[[2-(4-chloroanilino)acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26417233

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide (CID 163817348) is 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide is CCOc1ccc(C(=O)N2C[C@H]3CCCN(CCC(=O)Nc4ccc(Cl)cc4)[C@H]3C2)cc1.
What is the InChIKey of 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide?
The InChIKey is NSLWDBZEVXIPND-XXBNENTESA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-2-32-22-11-5-18(6-12-22)25(31)29-16-19-4-3-14-28(23(19)17-29)15-13-24(30)27-21-9-7-20(26)8-10-21/h5-12,19,23H,2-4,13-17H2,1H3,(H,27,30)/t19-,23+/m1/s1.
What are the key properties of 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide?
3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide has a molecular weight of 455.99 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aR)-6-(4-ethoxybenzoyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 163817348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).