8-(hydroxymethyl)-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

C30H37N3O4 — CID 50902008

IUPAC8-(hydroxymethyl)-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(CO)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCC(n4c(=O)ccc5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C30H37N3O4/c1-17-22-13-23(24(17)16-34)28-27(22)29(36)32(30(28)37)15-20-12-19(20)14-31-10-8-21(9-11-31)33-25-5-3-2-4-18(25)6-7-26(33)35/h2-7,17,19-24,27-28,34H,8-16H2,1H3/t17?,19-,20-,22?,23?,24?,27?,28?/m1/s1
InChIKeyXKHDCENRXPYUTC-MGTKFKPOSA-N
MW503.64 g/mol
LogP2.77
Rot. Bonds6

About 8-(hydroxymethyl)-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-(hydroxymethyl)-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 50902008) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 8-(hydroxymethyl)-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-(hydroxymethyl)-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 CID50902008
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name8-(hydroxymethyl)-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(CO)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCC(n4c(=O)ccc5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C30H37N3O4/c1-17-22-13-23(24(17)16-34)28-27(22)29(36)32(30(28)37)15-20-12-19(20)14-31-10-8-21(9-11-31)33-25-5-3-2-4-18(25)6-7-26(33)35/h2-7,17,19-24,27-28,34H,8-16H2,1H3/t17?,19-,20-,22?,23?,24?,27?,28?/m1/s1
InChIKeyXKHDCENRXPYUTC-MGTKFKPOSA-N
XLogP2.77
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(hydroxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-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-(hydroxymethyl)-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 50902008) is 8-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCC(n4c(=O)ccc5ccccc54)CC3)C(=O)C21.
What is the InChIKey of 8-(hydroxymethyl)-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 XKHDCENRXPYUTC-MGTKFKPOSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-17-22-13-23(24(17)16-34)28-27(22)29(36)32(30(28)37)15-20-12-19(20)14-31-10-8-21(9-11-31)33-25-5-3-2-4-18(25)6-7-26(33)35/h2-7,17,19-24,27-28,34H,8-16H2,1H3/t17?,19-,20-,22?,23?,24?,27?,28?/m1/s1.
What are the key properties of 8-(hydroxymethyl)-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-(hydroxymethyl)-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 503.64 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-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 50902008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).