(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine

C21H33ClN6 — CID 169417145

IUPAC(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@@H]2C[C@H](N(C)Cc3nccn3C)C[C@@H]2C1
InChIInChI=1S/C21H33ClN6/c1-5-19-18(21(22)27(4)24-19)13-28-8-6-15-10-17(11-16(15)12-28)26(3)14-20-23-7-9-25(20)2/h7,9,15-17H,5-6,8,10-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyWEPNQNQTLVKAOX-ZACQAIPSSA-N
MW404.99 g/mol
LogP3.10
Rot. Bonds6

About (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine

(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine (PubChem CID 169417145) has the molecular formula C21H33ClN6 and a molecular weight of 404.99 g/mol. Its IUPAC name is (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine.

Molecular Properties

Compound Name(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine
PubChem CID169417145
Molecular FormulaC21H33ClN6
Molecular Weight404.99 g/mol
Exact Mass404.25
IUPAC Name(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine
SMILESCCc1nn(C)c(Cl)c1CN1CC[C@@H]2C[C@H](N(C)Cc3nccn3C)C[C@@H]2C1
InChIInChI=1S/C21H33ClN6/c1-5-19-18(21(22)27(4)24-19)13-28-8-6-15-10-17(11-16(15)12-28)26(3)14-20-23-7-9-25(20)2/h7,9,15-17H,5-6,8,10-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyWEPNQNQTLVKAOX-ZACQAIPSSA-N
XLogP3.10
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine?
The IUPAC name of (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine (CID 169417145) is (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine.
What is the SMILES notation for (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine?
The canonical SMILES for (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine is CCc1nn(C)c(Cl)c1CN1CC[C@@H]2C[C@H](N(C)Cc3nccn3C)C[C@@H]2C1.
What is the InChIKey of (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine?
The InChIKey is WEPNQNQTLVKAOX-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H33ClN6/c1-5-19-18(21(22)27(4)24-19)13-28-8-6-15-10-17(11-16(15)12-28)26(3)14-20-23-7-9-25(20)2/h7,9,15-17H,5-6,8,10-14H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine?
(4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine has a molecular weight of 404.99 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-amine is sourced from PubChem (CID 169417145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).