(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

C23H24N6O — CID 122434313

IUPAC(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CCC21
InChIInChI=1S/C23H24N6O/c1-13-4-5-16-17(8-13)14(2)30-21-9-15(11-26-23(21)25)22-18(12-29-7-6-19(16)29)27-28(3)20(22)10-24/h4-5,8-9,11,14,19H,6-7,12H2,1-3H3,(H2,25,26)/t14-,19?/m1/s1
InChIKeyOCAKNFHLFGTFFN-MJTSIZKDSA-N
MW400.49 g/mol
LogP3.64
Rot. Bonds

About (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (PubChem CID 122434313) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.

Molecular Properties

Compound Name(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
PubChem CID122434313
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CCC21
InChIInChI=1S/C23H24N6O/c1-13-4-5-16-17(8-13)14(2)30-21-9-15(11-26-23(21)25)22-18(12-29-7-6-19(16)29)27-28(3)20(22)10-24/h4-5,8-9,11,14,19H,6-7,12H2,1-3H3,(H2,25,26)/t14-,19?/m1/s1
InChIKeyOCAKNFHLFGTFFN-MJTSIZKDSA-N
XLogP3.64
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The IUPAC name of (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (CID 122434313) is (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.
What is the SMILES notation for (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The canonical SMILES for (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)CN1CCC21.
What is the InChIKey of (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The InChIKey is OCAKNFHLFGTFFN-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H24N6O/c1-13-4-5-16-17(8-13)14(2)30-21-9-15(11-26-23(21)25)22-18(12-29-7-6-19(16)29)27-28(3)20(22)10-24/h4-5,8-9,11,14,19H,6-7,12H2,1-3H3,(H2,25,26)/t14-,19?/m1/s1.
What are the key properties of (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
(18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-21-amino-4,15,18-trimethyl-19-oxa-4,5,8,22-tetrazapentacyclo[18.3.1.02,6.08,11.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is sourced from PubChem (CID 122434313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).