(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H25N3O4 — CID 122001321

IUPAC(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCOc1ccc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H25N3O4/c1-2-8-25-15-6-5-13(9-19-15)10-20-17(24)21-11-14-4-3-7-18(14,12-21)16(22)23/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,20,24)(H,22,23)/t14-,18+/m0/s1
InChIKeyDOZDLCAICGFRTL-KBXCAEBGSA-N
MW347.42 g/mol
LogP2.27
Rot. Bonds6

About (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122001321) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122001321
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCOc1ccc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H25N3O4/c1-2-8-25-15-6-5-13(9-19-15)10-20-17(24)21-11-14-4-3-7-18(14,12-21)16(22)23/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,20,24)(H,22,23)/t14-,18+/m0/s1
InChIKeyDOZDLCAICGFRTL-KBXCAEBGSA-N
XLogP2.27
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[2-[(5-chloro-2-pyridinyl)oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006649
(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
(3aS,6aR)-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006661
(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013371
(3aS,6aR)-2-[(4-prop-2-ynoxyphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016548
(3R)-N-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 95760901
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboxamide
CID 51128774
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002730

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122001321) is (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCCOc1ccc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DOZDLCAICGFRTL-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-8-25-15-6-5-13(9-19-15)10-20-17(24)21-11-14-4-3-7-18(14,12-21)16(22)23/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,20,24)(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122001321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).