(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile

C24H26N8O — CID 122434386

IUPAC(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2
InChIInChI=1S/C24H26N8O/c1-14-6-7-17-16(10-14)15(2)33-24-23(26)27-13-19(29-24)22-18(30-31(3)20(22)12-25)11-21(28-17)32-8-4-5-9-32/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3,(H2,26,27)/b28-21-/t15-/m1/s1
InChIKeyMATKOWXQKWFPIG-VCTQWCSZSA-N
MW442.53 g/mol
LogP3.46
Rot. Bonds

About (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile

(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (PubChem CID 122434386) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
PubChem CID122434386
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2
InChIInChI=1S/C24H26N8O/c1-14-6-7-17-16(10-14)15(2)33-24-23(26)27-13-19(29-24)22-18(30-31(3)20(22)12-25)11-21(28-17)32-8-4-5-9-32/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3,(H2,26,27)/b28-21-/t15-/m1/s1
InChIKeyMATKOWXQKWFPIG-VCTQWCSZSA-N
XLogP3.46
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile (CID 122434386) is (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)C/C(N1CCCC1)=N/2.
What is the InChIKey of (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
The InChIKey is MATKOWXQKWFPIG-VCTQWCSZSA-N. The full InChI is InChI=1S/C24H26N8O/c1-14-6-7-17-16(10-14)15(2)33-24-23(26)27-13-19(29-24)22-18(30-31(3)20(22)12-25)11-21(28-17)32-8-4-5-9-32/h6-7,10,13,15H,4-5,8-9,11H2,1-3H3,(H2,26,27)/b28-21-/t15-/m1/s1.
What are the key properties of (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile?
(16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile has a molecular weight of 442.53 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,13,16-trimethyl-8-pyrrolidin-1-yl-17-oxa-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile is sourced from PubChem (CID 122434386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).