(6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile

C24H23N5O2 — CID 10971692

IUPAC(6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
SMILESCC1c2ccc(C#N)c(c2)Oc2cccc(c2)CN2CC[C@@H](NCc3cncn31)C2=O
InChIInChI=1S/C24H23N5O2/c1-16-18-5-6-19(11-25)23(10-18)31-21-4-2-3-17(9-21)14-28-8-7-22(24(28)30)27-13-20-12-26-15-29(16)20/h2-6,9-10,12,15-16,22,27H,7-8,13-14H2,1H3/t16?,22-/m1/s1
InChIKeyCIFGPLIJBYKXOG-VXNXSFHZSA-N
MW413.48 g/mol
LogP3.36
Rot. Bonds

About (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile

(6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile (PubChem CID 10971692) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile.

Molecular Properties

Compound Name(6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
PubChem CID10971692
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
SMILESCC1c2ccc(C#N)c(c2)Oc2cccc(c2)CN2CC[C@@H](NCc3cncn31)C2=O
InChIInChI=1S/C24H23N5O2/c1-16-18-5-6-19(11-25)23(10-18)31-21-4-2-3-17(9-21)14-28-8-7-22(24(28)30)27-13-20-12-26-15-29(16)20/h2-6,9-10,12,15-16,22,27H,7-8,13-14H2,1H3/t16?,22-/m1/s1
InChIKeyCIFGPLIJBYKXOG-VXNXSFHZSA-N
XLogP3.36
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
The IUPAC name of (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile (CID 10971692) is (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile.
What is the SMILES notation for (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
The canonical SMILES for (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile is CC1c2ccc(C#N)c(c2)Oc2cccc(c2)CN2CC[C@@H](NCc3cncn31)C2=O.
What is the InChIKey of (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
The InChIKey is CIFGPLIJBYKXOG-VXNXSFHZSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16-18-5-6-19(11-25)23(10-18)31-21-4-2-3-17(9-21)14-28-8-7-22(24(28)30)27-13-20-12-26-15-29(16)20/h2-6,9-10,12,15-16,22,27H,7-8,13-14H2,1H3/t16?,22-/m1/s1.
What are the key properties of (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
(6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-14-methyl-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile is sourced from PubChem (CID 10971692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).