(3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C26H42N2 — CID 143469710

IUPAC(3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESC[C@]12CCC(C3=CCC(CCN4CCCC4)C=C3)[C@H]1CN(CC1CCCC1)C2
InChIInChI=1S/C26H42N2/c1-26-14-12-24(25(26)19-28(20-26)18-22-6-2-3-7-22)23-10-8-21(9-11-23)13-17-27-15-4-5-16-27/h8,10-11,21-22,24-25H,2-7,9,12-20H2,1H3/t21?,24?,25-,26-/m1/s1
InChIKeyZGOOGPHGPSKRCK-GLRQHGBSSA-N
MW382.64 g/mol
LogP5.51
Rot. Bonds6

About (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 143469710) has the molecular formula C26H42N2 and a molecular weight of 382.64 g/mol. Its IUPAC name is (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID143469710
Molecular FormulaC26H42N2
Molecular Weight382.64 g/mol
Exact Mass382.33
IUPAC Name(3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESC[C@]12CCC(C3=CCC(CCN4CCCC4)C=C3)[C@H]1CN(CC1CCCC1)C2
InChIInChI=1S/C26H42N2/c1-26-14-12-24(25(26)19-28(20-26)18-22-6-2-3-7-22)23-10-8-21(9-11-23)13-17-27-15-4-5-16-27/h8,10-11,21-22,24-25H,2-7,9,12-20H2,1H3/t21?,24?,25-,26-/m1/s1
InChIKeyZGOOGPHGPSKRCK-GLRQHGBSSA-N
XLogP5.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.64
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 143469710) is (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is C[C@]12CCC(C3=CCC(CCN4CCCC4)C=C3)[C@H]1CN(CC1CCCC1)C2.
What is the InChIKey of (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is ZGOOGPHGPSKRCK-GLRQHGBSSA-N. The full InChI is InChI=1S/C26H42N2/c1-26-14-12-24(25(26)19-28(20-26)18-22-6-2-3-7-22)23-10-8-21(9-11-23)13-17-27-15-4-5-16-27/h8,10-11,21-22,24-25H,2-7,9,12-20H2,1H3/t21?,24?,25-,26-/m1/s1.
What are the key properties of (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 382.64 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(cyclopentylmethyl)-3a-methyl-6-[4-(2-pyrrolidin-1-ylethyl)cyclohexa-1,5-dien-1-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 143469710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).