(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C21H29N3O4 — CID 154811843

IUPAC(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(N2CCN(CC(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)CC2)c1
InChIInChI=1S/C21H29N3O4/c1-16-3-2-4-18(11-16)23-8-6-22(7-9-23)13-19(25)24-12-17-5-10-28-15-21(17,14-24)20(26)27/h2-4,11,17H,5-10,12-15H2,1H3,(H,26,27)/t17-,21+/m0/s1
InChIKeyZFAZRJWSHVXYKI-LAUBAEHRSA-N
MW387.48 g/mol
LogP1.07
Rot. Bonds4

About (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811843) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811843
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(N2CCN(CC(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)CC2)c1
InChIInChI=1S/C21H29N3O4/c1-16-3-2-4-18(11-16)23-8-6-22(7-9-23)13-19(25)24-12-17-5-10-28-15-21(17,14-24)20(26)27/h2-4,11,17H,5-10,12-15H2,1H3,(H,26,27)/t17-,21+/m0/s1
InChIKeyZFAZRJWSHVXYKI-LAUBAEHRSA-N
XLogP1.07
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 109004012
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
N-cyclopropyl-2-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30649285
2-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxolan-3-yl)acetamide
CID 86286611
1-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24568541
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 133268126
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55533895
9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 163317293
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 138380490
[4-(3-methylphenyl)piperazin-1-yl]-[4-(morpholine-4-carbonyl)cyclohexyl]methanone
CID 109146784
N-cyclopentyl-N-cyclopropyl-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 60504984

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811843) is (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1cccc(N2CCN(CC(=O)N3C[C@@H]4CCOC[C@]4(C(=O)O)C3)CC2)c1.
What is the InChIKey of (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ZFAZRJWSHVXYKI-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16-3-2-4-18(11-16)23-8-6-22(7-9-23)13-19(25)24-12-17-5-10-28-15-21(17,14-24)20(26)27/h2-4,11,17H,5-10,12-15H2,1H3,(H,26,27)/t17-,21+/m0/s1.
What are the key properties of (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).