(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

C22H21N5O3 — CID 122434293

IUPAC(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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)OC1CC1O2
InChIInChI=1S/C22H21N5O3/c1-11-4-5-16-14(6-11)12(2)28-19-7-13(10-25-21(19)24)20-15(9-23)27(3)26-22(20)30-18-8-17(18)29-16/h4-7,10,12,17-18H,8H2,1-3H3,(H2,24,25)/t12-,17?,18?/m1/s1
InChIKeyVJSAIKDLBRJVHT-RGZNSWCXSA-N
MW403.44 g/mol
LogP3.30
Rot. Bonds

About (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (PubChem CID 122434293) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
PubChem CID122434293
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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)OC1CC1O2
InChIInChI=1S/C22H21N5O3/c1-11-4-5-16-14(6-11)12(2)28-19-7-13(10-25-21(19)24)20-15(9-23)27(3)26-22(20)30-18-8-17(18)29-16/h4-7,10,12,17-18H,8H2,1-3H3,(H2,24,25)/t12-,17?,18?/m1/s1
InChIKeyVJSAIKDLBRJVHT-RGZNSWCXSA-N
XLogP3.30
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (CID 122434293) is (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]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)OC1CC1O2.
What is the InChIKey of (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The InChIKey is VJSAIKDLBRJVHT-RGZNSWCXSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-11-4-5-16-14(6-11)12(2)28-19-7-13(10-25-21(19)24)20-15(9-23)27(3)26-22(20)30-18-8-17(18)29-16/h4-7,10,12,17-18H,8H2,1-3H3,(H2,24,25)/t12-,17?,18?/m1/s1.
What are the key properties of (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is sourced from PubChem (CID 122434293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).