(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H27N5O3 — CID 122002808

IUPAC(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(N2CCCC(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)C2)nn1
InChIInChI=1S/C19H27N5O3/c1-13-6-7-16(22-21-13)23-9-3-5-15(11-23)20-18(27)24-10-14-4-2-8-19(14,12-24)17(25)26/h6-7,14-15H,2-5,8-12H2,1H3,(H,20,27)(H,25,26)/t14-,15?,19+/m0/s1
InChIKeySPPMCFFQNBJYBC-CTHAPGQVSA-N
MW373.46 g/mol
LogP1.65
Rot. Bonds3

About (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122002808) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122002808
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(N2CCCC(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)C2)nn1
InChIInChI=1S/C19H27N5O3/c1-13-6-7-16(22-21-13)23-9-3-5-15(11-23)20-18(27)24-10-14-4-2-8-19(14,12-24)17(25)26/h6-7,14-15H,2-5,8-12H2,1H3,(H,20,27)(H,25,26)/t14-,15?,19+/m0/s1
InChIKeySPPMCFFQNBJYBC-CTHAPGQVSA-N
XLogP1.65
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002296
(2R)-2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]-2-phenylacetamide
CID 98761227
(3aS,6aR)-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005749
(3aS,6aR)-2-[(1,1-dioxothian-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008854
3,5-dimethyl-N-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]pyridine-2-carboxamide
CID 136521831
1-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-3-(1-pyridin-2-ylethyl)urea
CID 127337250
(3aS,6aR)-2-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015201
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086494

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122002808) is (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(N2CCCC(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)C2)nn1.
What is the InChIKey of (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is SPPMCFFQNBJYBC-CTHAPGQVSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13-6-7-16(22-21-13)23-9-3-5-15(11-23)20-18(27)24-10-14-4-2-8-19(14,12-24)17(25)26/h6-7,14-15H,2-5,8-12H2,1H3,(H,20,27)(H,25,26)/t14-,15?,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122002808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).