6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one

C22H32N4O3 — CID 169420404

IUPAC6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCN(Cc1nccn1C)[C@H]1C[C@H]2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)C[C@H]2C1
InChIInChI=1S/C22H32N4O3/c1-22(2)12-18(27)11-19(29-22)21(28)26-7-5-15-9-17(10-16(15)13-26)25(4)14-20-23-6-8-24(20)3/h6,8,11,15-17H,5,7,9-10,12-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyXLUZVPONZWEDQS-ZACQAIPSSA-N
MW400.52 g/mol
LogP2.13
Rot. Bonds4

About 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one

6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one (PubChem CID 169420404) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one.

Molecular Properties

Compound Name6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one
PubChem CID169420404
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one
SMILESCN(Cc1nccn1C)[C@H]1C[C@H]2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)C[C@H]2C1
InChIInChI=1S/C22H32N4O3/c1-22(2)12-18(27)11-19(29-22)21(28)26-7-5-15-9-17(10-16(15)13-26)25(4)14-20-23-6-8-24(20)3/h6,8,11,15-17H,5,7,9-10,12-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyXLUZVPONZWEDQS-ZACQAIPSSA-N
XLogP2.13
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The IUPAC name of 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one (CID 169420404) is 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one.
What is the SMILES notation for 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The canonical SMILES for 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one is CN(Cc1nccn1C)[C@H]1C[C@H]2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)C[C@H]2C1.
What is the InChIKey of 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
The InChIKey is XLUZVPONZWEDQS-ZACQAIPSSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2)12-18(27)11-19(29-22)21(28)26-7-5-15-9-17(10-16(15)13-26)25(4)14-20-23-6-8-24(20)3/h6,8,11,15-17H,5,7,9-10,12-14H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one?
6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one has a molecular weight of 400.52 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,6S,7aS)-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carbonyl]-2,2-dimethyl-3H-pyran-4-one is sourced from PubChem (CID 169420404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).