5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

C28H26N4O3 — CID 5330777

IUPAC5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5c(CCN6CCC(O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C28H26N4O3/c1-31-11-7-16-5-6-19-21(26(16)31)23-22(27(34)30-28(23)35)20-18-4-2-3-15(24(18)29-25(19)20)8-12-32-13-9-17(33)10-14-32/h2-7,11,17,29,33H,8-10,12-14H2,1H3,(H,30,34,35)
InChIKeyAPALQVMWCDGRJB-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.85
Rot. Bonds3

About 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330777) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330777
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5c(CCN6CCC(O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C28H26N4O3/c1-31-11-7-16-5-6-19-21(26(16)31)23-22(27(34)30-28(23)35)20-18-4-2-3-15(24(18)29-25(19)20)8-12-32-13-9-17(33)10-14-32/h2-7,11,17,29,33H,8-10,12-14H2,1H3,(H,30,34,35)
InChIKeyAPALQVMWCDGRJB-UHFFFAOYSA-N
XLogP3.85
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330777) is 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione is Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is APALQVMWCDGRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-31-11-7-16-5-6-19-21(26(16)31)23-22(27(34)30-28(23)35)20-18-4-2-3-15(24(18)29-25(19)20)8-12-32-13-9-17(33)10-14-32/h2-7,11,17,29,33H,8-10,12-14H2,1H3,(H,30,34,35).
What are the key properties of 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 466.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-hydroxypiperidin-1-yl)ethyl]-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).