10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one

C17H18N6O2 — CID 155153456

IUPAC10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1ccccc1N2
InChIInChI=1S/C17H18N6O2/c1-10-8-19-17(24)11-9-20-23-15(18-2)7-14(22-16(11)23)21-12-5-3-4-6-13(12)25-10/h3-7,9-10,18H,8H2,1-2H3,(H,19,24)(H,21,22)
InChIKeyHOVKZEKRDKIHPV-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.03
Rot. Bonds1

About 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one

10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one (PubChem CID 155153456) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one
PubChem CID155153456
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1ccccc1N2
InChIInChI=1S/C17H18N6O2/c1-10-8-19-17(24)11-9-20-23-15(18-2)7-14(22-16(11)23)21-12-5-3-4-6-13(12)25-10/h3-7,9-10,18H,8H2,1-2H3,(H,19,24)(H,21,22)
InChIKeyHOVKZEKRDKIHPV-UHFFFAOYSA-N
XLogP2.03
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
The IUPAC name of 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one (CID 155153456) is 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one.
What is the SMILES notation for 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
The canonical SMILES for 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)NCC(C)Oc1ccccc1N2.
What is the InChIKey of 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
The InChIKey is HOVKZEKRDKIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-10-8-19-17(24)11-9-20-23-15(18-2)7-14(22-16(11)23)21-12-5-3-4-6-13(12)25-10/h3-7,9-10,18H,8H2,1-2H3,(H,19,24)(H,21,22).
What are the key properties of 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one?
10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one has a molecular weight of 338.37 g/mol, XLogP of 2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaen-13-one is sourced from PubChem (CID 155153456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).