(13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one

C21H23N9O2 — CID 170514826

IUPAC(13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one
SMILES[2H]C([2H])([2H])n1nnc2c3cc(cc21)CO[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(NC)cc(nn12)N3
InChIInChI=1S/C21H23N9O2/c1-22-14-8-18-24-13-6-11(7-15-19(13)26-28-29(15)2)10-32-17-5-3-4-12(17)25-21(31)16-9-23-20(14)30(16)27-18/h6-9,12,17,22H,3-5,10H2,1-2H3,(H,24,27)(H,25,31)/t12-,17-/m1/s1/i2D3
InChIKeySXYCXSLUFMWJMT-ZLPYKLTMSA-N
MW436.49 g/mol
LogP1.98
Rot. Bonds2

About (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one

(13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one (PubChem CID 170514826) has the molecular formula C21H23N9O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one.

Molecular Properties

Compound Name(13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one
PubChem CID170514826
Molecular FormulaC21H23N9O2
Molecular Weight436.49 g/mol
Exact Mass436.22
IUPAC Name(13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one
SMILES[2H]C([2H])([2H])n1nnc2c3cc(cc21)CO[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(NC)cc(nn12)N3
InChIInChI=1S/C21H23N9O2/c1-22-14-8-18-24-13-6-11(7-15-19(13)26-28-29(15)2)10-32-17-5-3-4-12(17)25-21(31)16-9-23-20(14)30(16)27-18/h6-9,12,17,22H,3-5,10H2,1-2H3,(H,24,27)(H,25,31)/t12-,17-/m1/s1/i2D3
InChIKeySXYCXSLUFMWJMT-ZLPYKLTMSA-N
XLogP1.98
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one?
The IUPAC name of (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one (CID 170514826) is (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one.
What is the SMILES notation for (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one?
The canonical SMILES for (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one is [2H]C([2H])([2H])n1nnc2c3cc(cc21)CO[C@@H]1CCC[C@H]1NC(=O)c1cnc2c(NC)cc(nn12)N3.
What is the InChIKey of (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one?
The InChIKey is SXYCXSLUFMWJMT-ZLPYKLTMSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-22-14-8-18-24-13-6-11(7-15-19(13)26-28-29(15)2)10-32-17-5-3-4-12(17)25-21(31)16-9-23-20(14)30(16)27-18/h6-9,12,17,22H,3-5,10H2,1-2H3,(H,24,27)(H,25,31)/t12-,17-/m1/s1/i2D3.
What are the key properties of (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one?
(13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one has a molecular weight of 436.49 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17R)-24-(methylamino)-7-(trideuteriomethyl)-12-oxa-2,5,6,7,18,22,26,27-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20,22,24-octaen-19-one is sourced from PubChem (CID 170514826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).