(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile

C23H23N5O3 — CID 122434343

IUPAC(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2
InChIInChI=1S/C23H23N5O3/c1-12-4-5-17-15(8-12)13(2)29-20-9-14(11-26-22(20)25)21-16(10-24)28(3)27-23(21)31-19-7-6-18(19)30-17/h4-5,8-9,11,13,18-19H,6-7H2,1-3H3,(H2,25,26)/t13-,18?,19?/m1/s1
InChIKeyZEPORKQWXZXHGC-XYJCDUHRSA-N
MW417.47 g/mol
LogP3.69
Rot. Bonds

About (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile

(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile (PubChem CID 122434343) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
PubChem CID122434343
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2
InChIInChI=1S/C23H23N5O3/c1-12-4-5-17-15(8-12)13(2)29-20-9-14(11-26-22(20)25)21-16(10-24)28(3)27-23(21)31-19-7-6-18(19)30-17/h4-5,8-9,11,13,18-19H,6-7H2,1-3H3,(H2,25,26)/t13-,18?,19?/m1/s1
InChIKeyZEPORKQWXZXHGC-XYJCDUHRSA-N
XLogP3.69
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile (CID 122434343) is (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2.
What is the InChIKey of (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile?
The InChIKey is ZEPORKQWXZXHGC-XYJCDUHRSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-12-4-5-17-15(8-12)13(2)29-20-9-14(11-26-22(20)25)21-16(10-24)28(3)27-23(21)31-19-7-6-18(19)30-17/h4-5,8-9,11,13,18-19H,6-7H2,1-3H3,(H2,25,26)/t13-,18?,19?/m1/s1.
What are the key properties of (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile?
(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile is sourced from PubChem (CID 122434343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).