4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one

C16H21N5O — CID 175986882

IUPAC4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one
SMILESCN1C(=O)C2C3CCC(CN2c2c1cnc1c2CCNC1)N3
InChIInChI=1S/C16H21N5O/c1-20-13-7-18-12-6-17-5-4-10(12)14(13)21-8-9-2-3-11(19-9)15(21)16(20)22/h7,9,11,15,17,19H,2-6,8H2,1H3
InChIKeyQDLOCZMXTRPWDB-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.01
Rot. Bonds

About 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one

4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one (PubChem CID 175986882) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one.

Molecular Properties

Compound Name4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one
PubChem CID175986882
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one
SMILESCN1C(=O)C2C3CCC(CN2c2c1cnc1c2CCNC1)N3
InChIInChI=1S/C16H21N5O/c1-20-13-7-18-12-6-17-5-4-10(12)14(13)21-8-9-2-3-11(19-9)15(21)16(20)22/h7,9,11,15,17,19H,2-6,8H2,1H3
InChIKeyQDLOCZMXTRPWDB-UHFFFAOYSA-N
XLogP0.01
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one?
The IUPAC name of 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one (CID 175986882) is 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one.
What is the SMILES notation for 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one?
The canonical SMILES for 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one is CN1C(=O)C2C3CCC(CN2c2c1cnc1c2CCNC1)N3.
What is the InChIKey of 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one?
The InChIKey is QDLOCZMXTRPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20-13-7-18-12-6-17-5-4-10(12)14(13)21-8-9-2-3-11(19-9)15(21)16(20)22/h7,9,11,15,17,19H,2-6,8H2,1H3.
What are the key properties of 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one?
4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one has a molecular weight of 299.38 g/mol, XLogP of 0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,7,10,15,20-pentazapentacyclo[15.2.1.02,15.05,14.08,13]icosa-5,7,13-trien-3-one is sourced from PubChem (CID 175986882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).