8-(hydroxymethyl)-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

C22H15N3O3 — CID 5330724

IUPAC8-(hydroxymethyl)-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]c5cccc(CO)c5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C22H15N3O3/c1-25-8-7-10-5-6-12-15(20(10)25)17-18(22(28)24-21(17)27)16-14-11(9-26)3-2-4-13(14)23-19(12)16/h2-8,23,26H,9H2,1H3,(H,24,27,28)
InChIKeyBVAQDHPGRHKVKJ-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.34
Rot. Bonds1

About 8-(hydroxymethyl)-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

8-(hydroxymethyl)-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 5330724) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 8-(hydroxymethyl)-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 Name8-(hydroxymethyl)-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 CID5330724
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Name8-(hydroxymethyl)-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]c5cccc(CO)c5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C22H15N3O3/c1-25-8-7-10-5-6-12-15(20(10)25)17-18(22(28)24-21(17)27)16-14-11(9-26)3-2-4-13(14)23-19(12)16/h2-8,23,26H,9H2,1H3,(H,24,27,28)
InChIKeyBVAQDHPGRHKVKJ-UHFFFAOYSA-N
XLogP3.34
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(hydroxymethyl)-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 8-(hydroxymethyl)-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 8-(hydroxymethyl)-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 5330724) is 8-(hydroxymethyl)-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 8-(hydroxymethyl)-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 8-(hydroxymethyl)-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]c5cccc(CO)c5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 8-(hydroxymethyl)-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 BVAQDHPGRHKVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3/c1-25-8-7-10-5-6-12-15(20(10)25)17-18(22(28)24-21(17)27)16-14-11(9-26)3-2-4-13(14)23-19(12)16/h2-8,23,26H,9H2,1H3,(H,24,27,28).
What are the key properties of 8-(hydroxymethyl)-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?
8-(hydroxymethyl)-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 369.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-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 5330724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).