1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine

C38H71N5 — CID 157345771

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine
SMILESC1CC2CNCC2C1.C1CCCNCC1.C1CCCNCCC1.C1CCNC1.C1CCNCC1.c1ccc2c(c1)CCC2
InChIInChI=1S/C9H10.C7H13N.C7H15N.C6H13N.C5H11N.C4H9N/c1-2-5-9-7-3-6-8(9)4-1;1-2-6-4-8-5-7(6)3-1;1-2-4-6-8-7-5-3-1;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-2,4-5H,3,6-7H2;6-8H,1-5H2;8H,1-7H2;7H,1-6H2;6H,1-5H2;5H,1-4H2
InChIKeyBGYHFYUZVRZWHT-UHFFFAOYSA-N
MW598.02 g/mol
LogP7.00
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine (PubChem CID 157345771) has the molecular formula C38H71N5 and a molecular weight of 598.02 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine
PubChem CID157345771
Molecular FormulaC38H71N5
Molecular Weight598.02 g/mol
Exact Mass597.57
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine
SMILESC1CC2CNCC2C1.C1CCCNCC1.C1CCCNCCC1.C1CCNC1.C1CCNCC1.c1ccc2c(c1)CCC2
InChIInChI=1S/C9H10.C7H13N.C7H15N.C6H13N.C5H11N.C4H9N/c1-2-5-9-7-3-6-8(9)4-1;1-2-6-4-8-5-7(6)3-1;1-2-4-6-8-7-5-3-1;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-2,4-5H,3,6-7H2;6-8H,1-5H2;8H,1-7H2;7H,1-6H2;6H,1-5H2;5H,1-4H2
InChIKeyBGYHFYUZVRZWHT-UHFFFAOYSA-N
XLogP7.00
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.02
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine (CID 157345771) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine is C1CC2CNCC2C1.C1CCCNCC1.C1CCCNCCC1.C1CCNC1.C1CCNCC1.c1ccc2c(c1)CCC2.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine?
The InChIKey is BGYHFYUZVRZWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C7H13N.C7H15N.C6H13N.C5H11N.C4H9N/c1-2-5-9-7-3-6-8(9)4-1;1-2-6-4-8-5-7(6)3-1;1-2-4-6-8-7-5-3-1;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1/h1-2,4-5H,3,6-7H2;6-8H,1-5H2;8H,1-7H2;7H,1-6H2;6H,1-5H2;5H,1-4H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine has a molecular weight of 598.02 g/mol, XLogP of 7.00, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine is sourced from PubChem (CID 157345771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).