(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C23H25N7O3 — CID 122434487

IUPAC(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O
InChIInChI=1S/C23H25N7O3/c1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4/h6-8,10,13,18H,11H2,1-5H3,(H2,25,26)/t13-,18?/m1/s1
InChIKeyAIXJTKGWIZWJGD-YJJYDOSJSA-N
MW447.50 g/mol
LogP2.28
Rot. Bonds2

About (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 122434487) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID122434487
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O
InChIInChI=1S/C23H25N7O3/c1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4/h6-8,10,13,18H,11H2,1-5H3,(H2,25,26)/t13-,18?/m1/s1
InChIKeyAIXJTKGWIZWJGD-YJJYDOSJSA-N
XLogP2.28
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 122434487) is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.
What is the InChIKey of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is AIXJTKGWIZWJGD-YJJYDOSJSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4/h6-8,10,13,18H,11H2,1-5H3,(H2,25,26)/t13-,18?/m1/s1.
What are the key properties of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 447.50 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 122434487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).