(3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide

C20H29N3O3 — CID 128627769

IUPAC(3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
SMILESCOCCc1ccnc(NC(=O)N2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)c1
InChIInChI=1S/C20H29N3O3/c1-25-10-6-15-5-9-21-18(13-15)22-19(24)23-14-20(7-11-26-12-8-20)16-3-2-4-17(16)23/h5,9,13,16-17H,2-4,6-8,10-12,14H2,1H3,(H,21,22,24)/t16-,17+/m1/s1
InChIKeyJLWRFDPUAHNJMP-SJORKVTESA-N
MW359.47 g/mol
LogP3.08
Rot. Bonds4

About (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide

(3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide (PubChem CID 128627769) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
PubChem CID128627769
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
SMILESCOCCc1ccnc(NC(=O)N2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)c1
InChIInChI=1S/C20H29N3O3/c1-25-10-6-15-5-9-21-18(13-15)22-19(24)23-14-20(7-11-26-12-8-20)16-3-2-4-17(16)23/h5,9,13,16-17H,2-4,6-8,10-12,14H2,1H3,(H,21,22,24)/t16-,17+/m1/s1
InChIKeyJLWRFDPUAHNJMP-SJORKVTESA-N
XLogP3.08
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
The IUPAC name of (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide (CID 128627769) is (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide is COCCc1ccnc(NC(=O)N2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)c1.
What is the InChIKey of (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
The InChIKey is JLWRFDPUAHNJMP-SJORKVTESA-N. The full InChI is InChI=1S/C20H29N3O3/c1-25-10-6-15-5-9-21-18(13-15)22-19(24)23-14-20(7-11-26-12-8-20)16-3-2-4-17(16)23/h5,9,13,16-17H,2-4,6-8,10-12,14H2,1H3,(H,21,22,24)/t16-,17+/m1/s1.
What are the key properties of (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
(3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[4-(2-methoxyethyl)-2-pyridinyl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide is sourced from PubChem (CID 128627769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).