1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C23H23N7O — CID 168773230

IUPAC1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC(Nc3ncc4c(-c5ccc6nnccc6c5)c[nH]c4n3)C[C@H]2C1
InChIInChI=1S/C23H23N7O/c1-13(31)30-11-16-7-18(8-17(16)12-30)27-23-25-10-20-19(9-24-22(20)28-23)14-2-3-21-15(6-14)4-5-26-29-21/h2-6,9-10,16-18H,7-8,11-12H2,1H3,(H2,24,25,27,28)/t16-,17+,18?
InChIKeyCXDZBSOMFKMWRS-JWTNVVGKSA-N
MW413.49 g/mol
LogP3.24
Rot. Bonds3

About 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 168773230) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID168773230
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC(Nc3ncc4c(-c5ccc6nnccc6c5)c[nH]c4n3)C[C@H]2C1
InChIInChI=1S/C23H23N7O/c1-13(31)30-11-16-7-18(8-17(16)12-30)27-23-25-10-20-19(9-24-22(20)28-23)14-2-3-21-15(6-14)4-5-26-29-21/h2-6,9-10,16-18H,7-8,11-12H2,1H3,(H2,24,25,27,28)/t16-,17+,18?
InChIKeyCXDZBSOMFKMWRS-JWTNVVGKSA-N
XLogP3.24
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone with MolForge

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Related Compounds

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CID 155570095
CID 155570095
CID 155570096
CID 155570096
CID 155570099
CID 155570099
CID 155570100
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CID 24905152
CID 24905152
CID 44520824
CID 44520824
CID 11538251
CID 11538251
CID 16046217
CID 16046217

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 168773230) is 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is CC(=O)N1C[C@H]2CC(Nc3ncc4c(-c5ccc6nnccc6c5)c[nH]c4n3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is CXDZBSOMFKMWRS-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H23N7O/c1-13(31)30-11-16-7-18(8-17(16)12-30)27-23-25-10-20-19(9-24-22(20)28-23)14-2-3-21-15(6-14)4-5-26-29-21/h2-6,9-10,16-18H,7-8,11-12H2,1H3,(H2,24,25,27,28)/t16-,17+,18?.
What are the key properties of 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 413.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 168773230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).