(16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine

C23H24N4O2 — CID 11531190

IUPAC(16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
SMILESCC(C)C1COCc2nc3c(N)nc4ccc(OCc5ccccc5)cc4c3n21
InChIInChI=1S/C23H24N4O2/c1-14(2)19-12-28-13-20-26-21-22(27(19)20)17-10-16(8-9-18(17)25-23(21)24)29-11-15-6-4-3-5-7-15/h3-10,14,19H,11-13H2,1-2H3,(H2,24,25)
InChIKeyXSRGZTFTUZDOMA-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.47
Rot. Bonds4

About (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine

(16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine (PubChem CID 11531190) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine.

Molecular Properties

Compound Name(16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
PubChem CID11531190
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
SMILESCC(C)C1COCc2nc3c(N)nc4ccc(OCc5ccccc5)cc4c3n21
InChIInChI=1S/C23H24N4O2/c1-14(2)19-12-28-13-20-26-21-22(27(19)20)17-10-16(8-9-18(17)25-23(21)24)29-11-15-6-4-3-5-7-15/h3-10,14,19H,11-13H2,1-2H3,(H2,24,25)
InChIKeyXSRGZTFTUZDOMA-UHFFFAOYSA-N
XLogP4.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The IUPAC name of (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine (CID 11531190) is (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine.
What is the SMILES notation for (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The canonical SMILES for (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine is CC(C)C1COCc2nc3c(N)nc4ccc(OCc5ccccc5)cc4c3n21.
What is the InChIKey of (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The InChIKey is XSRGZTFTUZDOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14(2)19-12-28-13-20-26-21-22(27(19)20)17-10-16(8-9-18(17)25-23(21)24)29-11-15-6-4-3-5-7-15/h3-10,14,19H,11-13H2,1-2H3,(H2,24,25).
What are the key properties of (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
(16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine has a molecular weight of 388.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-4-phenylmethoxy-16-propan-2-yl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine is sourced from PubChem (CID 11531190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).