(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C18H26N2O — CID 97421407

IUPAC(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1ccc(CN2C[C@H]3CCC[C@@]3(COCC3CC3)C2)nc1
InChIInChI=1S/C18H26N2O/c1-2-9-19-17(5-1)11-20-10-16-4-3-8-18(16,13-20)14-21-12-15-6-7-15/h1-2,5,9,15-16H,3-4,6-8,10-14H2/t16-,18+/m1/s1
InChIKeyUYNBIOWVHNSPRC-AEFFLSMTSA-N
MW286.42 g/mol
LogP3.11
Rot. Bonds6

About (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 97421407) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID97421407
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESc1ccc(CN2C[C@H]3CCC[C@@]3(COCC3CC3)C2)nc1
InChIInChI=1S/C18H26N2O/c1-2-9-19-17(5-1)11-20-10-16-4-3-8-18(16,13-20)14-21-12-15-6-7-15/h1-2,5,9,15-16H,3-4,6-8,10-14H2/t16-,18+/m1/s1
InChIKeyUYNBIOWVHNSPRC-AEFFLSMTSA-N
XLogP3.11
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 97421407) is (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is c1ccc(CN2C[C@H]3CCC[C@@]3(COCC3CC3)C2)nc1.
What is the InChIKey of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is UYNBIOWVHNSPRC-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-9-19-17(5-1)11-20-10-16-4-3-8-18(16,13-20)14-21-12-15-6-7-15/h1-2,5,9,15-16H,3-4,6-8,10-14H2/t16-,18+/m1/s1.
What are the key properties of (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 286.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 97421407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).