(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one

C21H23N9O2 — CID 169191108

IUPAC(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@@H]1CCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2
InChIInChI=1S/C21H23N9O2/c1-22-18-8-17-24-14-6-11(7-15-19(14)27-28-29(15)2)10-32-16-5-3-4-13(16)25-21(31)12-9-23-30(18)20(12)26-17/h6-9,13,16,22H,3-5,10H2,1-2H3,(H,24,26)(H,25,31)/t13-,16-/m1/s1
InChIKeyCHBPTZXLWUSHDC-CZUORRHYSA-N
MW433.48 g/mol
LogP1.98
Rot. Bonds1

About (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one

(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one (PubChem CID 169191108) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one.

Molecular Properties

Compound Name(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one
PubChem CID169191108
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@@H]1CCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2
InChIInChI=1S/C21H23N9O2/c1-22-18-8-17-24-14-6-11(7-15-19(14)27-28-29(15)2)10-32-16-5-3-4-13(16)25-21(31)12-9-23-30(18)20(12)26-17/h6-9,13,16,22H,3-5,10H2,1-2H3,(H,24,26)(H,25,31)/t13-,16-/m1/s1
InChIKeyCHBPTZXLWUSHDC-CZUORRHYSA-N
XLogP1.98
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one?
The IUPAC name of (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one (CID 169191108) is (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one.
What is the SMILES notation for (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one?
The canonical SMILES for (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one is CNc1cc2nc3c(cnn13)C(=O)N[C@@H]1CCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2.
What is the InChIKey of (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one?
The InChIKey is CHBPTZXLWUSHDC-CZUORRHYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-22-18-8-17-24-14-6-11(7-15-19(14)27-28-29(15)2)10-32-16-5-3-4-13(16)25-21(31)12-9-23-30(18)20(12)26-17/h6-9,13,16,22H,3-5,10H2,1-2H3,(H,24,26)(H,25,31)/t13-,16-/m1/s1.
What are the key properties of (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one?
(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one has a molecular weight of 433.48 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one is sourced from PubChem (CID 169191108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).