21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one

C20H20N6O3 — CID 156743429

IUPAC21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one
SMILESCN1CC(CO)Oc2ccccc2-c2cnc(N)c(n2)C(=O)Nc2cnccc21
InChIInChI=1S/C20H20N6O3/c1-26-10-12(11-27)29-17-5-3-2-4-13(17)14-9-23-19(21)18(24-14)20(28)25-15-8-22-7-6-16(15)26/h2-9,12,27H,10-11H2,1H3,(H2,21,23)(H,25,28)
InChIKeyDTKMHPQIQSYFDF-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.56
Rot. Bonds1

About 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one

21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one (PubChem CID 156743429) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one.

Molecular Properties

Compound Name21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one
PubChem CID156743429
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one
SMILESCN1CC(CO)Oc2ccccc2-c2cnc(N)c(n2)C(=O)Nc2cnccc21
InChIInChI=1S/C20H20N6O3/c1-26-10-12(11-27)29-17-5-3-2-4-13(17)14-9-23-19(21)18(24-14)20(28)25-15-8-22-7-6-16(15)26/h2-9,12,27H,10-11H2,1H3,(H2,21,23)(H,25,28)
InChIKeyDTKMHPQIQSYFDF-UHFFFAOYSA-N
XLogP1.56
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one?
The IUPAC name of 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one (CID 156743429) is 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one.
What is the SMILES notation for 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one?
The canonical SMILES for 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one is CN1CC(CO)Oc2ccccc2-c2cnc(N)c(n2)C(=O)Nc2cnccc21.
What is the InChIKey of 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one?
The InChIKey is DTKMHPQIQSYFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-26-10-12(11-27)29-17-5-3-2-4-13(17)14-9-23-19(21)18(24-14)20(28)25-15-8-22-7-6-16(15)26/h2-9,12,27H,10-11H2,1H3,(H2,21,23)(H,25,28).
What are the key properties of 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one?
21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one has a molecular weight of 392.42 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one is sourced from PubChem (CID 156743429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).