(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H27N5O3 — CID 120680395

IUPAC(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H27N5O3/c1-14(24-12-15-4-2-5-19(15,13-24)17(26)27)16(25)22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,14-15H,2,4-5,8-13H2,1H3,(H,26,27)/t14?,15-,19+/m0/s1
InChIKeyAOXTYQQHSJGDIT-DZNRSUDRSA-N
MW373.46 g/mol
LogP0.70
Rot. Bonds4

About (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680395) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680395
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C(=O)N1CCN(c2ncccn2)CC1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H27N5O3/c1-14(24-12-15-4-2-5-19(15,13-24)17(26)27)16(25)22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,14-15H,2,4-5,8-13H2,1H3,(H,26,27)/t14?,15-,19+/m0/s1
InChIKeyAOXTYQQHSJGDIT-DZNRSUDRSA-N
XLogP0.70
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680373
(3aS,6aR)-2-[1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680055
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 8542107
N-cyclohexyl-1-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60598944
(3aS,6aR)-2-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680093
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9445663
(3aS,6aR)-2-[1-(4-bromoanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680955
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217
(3aS,6aR)-2-[1-(3-acetylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680802
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 8542153
(3aS,6aR)-2-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681116

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680395) is (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C(=O)N1CCN(c2ncccn2)CC1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is AOXTYQQHSJGDIT-DZNRSUDRSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-14(24-12-15-4-2-5-19(15,13-24)17(26)27)16(25)22-8-10-23(11-9-22)18-20-6-3-7-21-18/h3,6-7,14-15H,2,4-5,8-13H2,1H3,(H,26,27)/t14?,15-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).