11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one

C21H20N6O2 — CID 155689339

IUPAC11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one
SMILESNc1ncc2nc1C(=O)Nc1cnccc1N1CCC(CC1)Oc1cccc-2c1
InChIInChI=1S/C21H20N6O2/c22-20-19-21(28)26-17-11-23-7-4-18(17)27-8-5-14(6-9-27)29-15-3-1-2-13(10-15)16(25-19)12-24-20/h1-4,7,10-12,14H,5-6,8-9H2,(H2,22,24)(H,26,28)
InChIKeyBBMBXQRDLKQANC-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.73
Rot. Bonds

About 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one

11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one (PubChem CID 155689339) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one.

Molecular Properties

Compound Name11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one
PubChem CID155689339
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one
SMILESNc1ncc2nc1C(=O)Nc1cnccc1N1CCC(CC1)Oc1cccc-2c1
InChIInChI=1S/C21H20N6O2/c22-20-19-21(28)26-17-11-23-7-4-18(17)27-8-5-14(6-9-27)29-15-3-1-2-13(10-15)16(25-19)12-24-20/h1-4,7,10-12,14H,5-6,8-9H2,(H2,22,24)(H,26,28)
InChIKeyBBMBXQRDLKQANC-UHFFFAOYSA-N
XLogP2.73
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one?
The IUPAC name of 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one (CID 155689339) is 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one.
What is the SMILES notation for 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one?
The canonical SMILES for 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one is Nc1ncc2nc1C(=O)Nc1cnccc1N1CCC(CC1)Oc1cccc-2c1.
What is the InChIKey of 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one?
The InChIKey is BBMBXQRDLKQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-20-19-21(28)26-17-11-23-7-4-18(17)27-8-5-14(6-9-27)29-15-3-1-2-13(10-15)16(25-19)12-24-20/h1-4,7,10-12,14H,5-6,8-9H2,(H2,22,24)(H,26,28).
What are the key properties of 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one?
11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one has a molecular weight of 388.43 g/mol, XLogP of 2.73, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-20-oxa-1,5,8,12,27-pentazapentacyclo[19.2.2.110,14.115,19.02,7]heptacosa-2(7),3,5,10(27),11,13,15(26),16,18-nonaen-9-one is sourced from PubChem (CID 155689339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).