[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine

C34H32N8O4 — CID 67434767

IUPAC[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESNc1nc2ccccc2c2c1nc1n2[C@@H](CO)COC1.Nc1nc2ccccc2c2c1nc1n2[C@@H](COc2ccccc2)COC1
InChIInChI=1S/C20H18N4O2.C14H14N4O2/c21-20-18-19(15-8-4-5-9-16(15)22-20)24-13(10-25-12-17(24)23-18)11-26-14-6-2-1-3-7-14;15-14-12-13(9-3-1-2-4-10(9)16-14)18-8(5-19)6-20-7-11(18)17-12/h1-9,13H,10-12H2,(H2,21,22);1-4,8,19H,5-7H2,(H2,15,16)/t13-;8-/m10/s1
InChIKeyFZQFRDFUPQCUEO-PXFGKJDSSA-N
MW616.68 g/mol
LogP4.55
Rot. Bonds4

About [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine

[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine (PubChem CID 67434767) has the molecular formula C34H32N8O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine.

Molecular Properties

Compound Name[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
PubChem CID67434767
Molecular FormulaC34H32N8O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Name[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESNc1nc2ccccc2c2c1nc1n2[C@@H](CO)COC1.Nc1nc2ccccc2c2c1nc1n2[C@@H](COc2ccccc2)COC1
InChIInChI=1S/C20H18N4O2.C14H14N4O2/c21-20-18-19(15-8-4-5-9-16(15)22-20)24-13(10-25-12-17(24)23-18)11-26-14-6-2-1-3-7-14;15-14-12-13(9-3-1-2-4-10(9)16-14)18-8(5-19)6-20-7-11(18)17-12/h1-9,13H,10-12H2,(H2,21,22);1-4,8,19H,5-7H2,(H2,15,16)/t13-;8-/m10/s1
InChIKeyFZQFRDFUPQCUEO-PXFGKJDSSA-N
XLogP4.55
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The IUPAC name of [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine (CID 67434767) is [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine.
What is the SMILES notation for [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The canonical SMILES for [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine is Nc1nc2ccccc2c2c1nc1n2[C@@H](CO)COC1.Nc1nc2ccccc2c2c1nc1n2[C@@H](COc2ccccc2)COC1.
What is the InChIKey of [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The InChIKey is FZQFRDFUPQCUEO-PXFGKJDSSA-N. The full InChI is InChI=1S/C20H18N4O2.C14H14N4O2/c21-20-18-19(15-8-4-5-9-16(15)22-20)24-13(10-25-12-17(24)23-18)11-26-14-6-2-1-3-7-14;15-14-12-13(9-3-1-2-4-10(9)16-14)18-8(5-19)6-20-7-11(18)17-12/h1-9,13H,10-12H2,(H2,21,22);1-4,8,19H,5-7H2,(H2,15,16)/t13-;8-/m10/s1.
What are the key properties of [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine?
[(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine has a molecular weight of 616.68 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(16S)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]methanol;(16R)-16-(phenoxymethyl)-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine is sourced from PubChem (CID 67434767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).