1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

C19H29N3O4 — CID 72909769

IUPAC1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCn1cccc1C(=O)C(=O)N1CCC(O)(CN2CCOCC2)C(C)(C)C1
InChIInChI=1S/C19H29N3O4/c1-18(2)13-22(17(24)16(23)15-5-4-7-20(15)3)8-6-19(18,25)14-21-9-11-26-12-10-21/h4-5,7,25H,6,8-14H2,1-3H3
InChIKeyYSUSWZUIKPBHAU-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.53
Rot. Bonds4

About 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (PubChem CID 72909769) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
PubChem CID72909769
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCn1cccc1C(=O)C(=O)N1CCC(O)(CN2CCOCC2)C(C)(C)C1
InChIInChI=1S/C19H29N3O4/c1-18(2)13-22(17(24)16(23)15-5-4-7-20(15)3)8-6-19(18,25)14-21-9-11-26-12-10-21/h4-5,7,25H,6,8-14H2,1-3H3
InChIKeyYSUSWZUIKPBHAU-UHFFFAOYSA-N
XLogP0.53
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (CID 72909769) is 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is Cn1cccc1C(=O)C(=O)N1CCC(O)(CN2CCOCC2)C(C)(C)C1.
What is the InChIKey of 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The InChIKey is YSUSWZUIKPBHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-18(2)13-22(17(24)16(23)15-5-4-7-20(15)3)8-6-19(18,25)14-21-9-11-26-12-10-21/h4-5,7,25H,6,8-14H2,1-3H3.
What are the key properties of 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione has a molecular weight of 363.46 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 72909769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).