(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one

C22H25N9O2 — CID 170230297

IUPAC(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@@H]1CCCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2
InChIInChI=1S/C22H25N9O2/c1-23-19-9-18-25-15-7-12(8-16-20(15)28-29-30(16)2)11-33-17-6-4-3-5-14(17)26-22(32)13-10-24-31(19)21(13)27-18/h7-10,14,17,23H,3-6,11H2,1-2H3,(H,25,27)(H,26,32)/t14-,17-/m1/s1
InChIKeyBXIZFXQUGBWLGX-RHSMWYFYSA-N
MW447.50 g/mol
LogP2.37
Rot. Bonds1

About (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one

(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one (PubChem CID 170230297) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one.

Molecular Properties

Compound Name(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one
PubChem CID170230297
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@@H]1CCCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2
InChIInChI=1S/C22H25N9O2/c1-23-19-9-18-25-15-7-12(8-16-20(15)28-29-30(16)2)11-33-17-6-4-3-5-14(17)26-22(32)13-10-24-31(19)21(13)27-18/h7-10,14,17,23H,3-6,11H2,1-2H3,(H,25,27)(H,26,32)/t14-,17-/m1/s1
InChIKeyBXIZFXQUGBWLGX-RHSMWYFYSA-N
XLogP2.37
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one?
The IUPAC name of (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one (CID 170230297) is (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one.
What is the SMILES notation for (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one?
The canonical SMILES for (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one is CNc1cc2nc3c(cnn13)C(=O)N[C@@H]1CCCC[C@H]1OCc1cc(c3nnn(C)c3c1)N2.
What is the InChIKey of (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one?
The InChIKey is BXIZFXQUGBWLGX-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H25N9O2/c1-23-19-9-18-25-15-7-12(8-16-20(15)28-29-30(16)2)11-33-17-6-4-3-5-14(17)26-22(32)13-10-24-31(19)21(13)27-18/h7-10,14,17,23H,3-6,11H2,1-2H3,(H,25,27)(H,26,32)/t14-,17-/m1/s1.
What are the key properties of (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one?
(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one has a molecular weight of 447.50 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one is sourced from PubChem (CID 170230297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).