8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C29H35N3O4 — CID 58097952

IUPAC8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(O)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCC(n4c(=O)ccc5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C29H35N3O4/c1-16-21-13-22(27(16)34)26-25(21)28(35)31(29(26)36)15-19-12-18(19)14-30-10-8-20(9-11-30)32-23-5-3-2-4-17(23)6-7-24(32)33/h2-7,16,18-22,25-27,34H,8-15H2,1H3/t16?,18-,19-,21?,22?,25?,26?,27?/m1/s1
InChIKeyFIVNPVYBFUKYQC-NBENOQBWSA-N
MW489.62 g/mol
LogP2.52
Rot. Bonds5

About 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58097952) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58097952
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(O)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCC(n4c(=O)ccc5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C29H35N3O4/c1-16-21-13-22(27(16)34)26-25(21)28(35)31(29(26)36)15-19-12-18(19)14-30-10-8-20(9-11-30)32-23-5-3-2-4-17(23)6-7-24(32)33/h2-7,16,18-22,25-27,34H,8-15H2,1H3/t16?,18-,19-,21?,22?,25?,26?,27?/m1/s1
InChIKeyFIVNPVYBFUKYQC-NBENOQBWSA-N
XLogP2.52
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58097952) is 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC1C(O)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCC(n4c(=O)ccc5ccccc54)CC3)C(=O)C21.
What is the InChIKey of 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FIVNPVYBFUKYQC-NBENOQBWSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-16-21-13-22(27(16)34)26-25(21)28(35)31(29(26)36)15-19-12-18(19)14-30-10-8-20(9-11-30)32-23-5-3-2-4-17(23)6-7-24(32)33/h2-7,16,18-22,25-27,34H,8-15H2,1H3/t16?,18-,19-,21?,22?,25?,26?,27?/m1/s1.
What are the key properties of 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 489.62 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-9-methyl-4-[[(1S,2S)-2-[[4-(2-oxoquinolin-1-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58097952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).