(16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile

C24H27N7O2 — CID 155519879

IUPAC(16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile
SMILESC[C@@H]1CCCCN(C)c2cc(n3ncc(C#N)c3n2)Nc2cc3c(c(c2)O1)N(C)C(=O)CC3
InChIInChI=1S/C24H27N7O2/c1-15-6-4-5-9-29(2)20-12-21(31-24(28-20)17(13-25)14-26-31)27-18-10-16-7-8-22(32)30(3)23(16)19(11-18)33-15/h10-12,14-15,27H,4-9H2,1-3H3/t15-/m1/s1
InChIKeyNREYYLHVEKNZSU-OAHLLOKOSA-N
MW445.53 g/mol
LogP3.64
Rot. Bonds

About (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile

(16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile (PubChem CID 155519879) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile.

Molecular Properties

Compound Name(16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile
PubChem CID155519879
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile
SMILESC[C@@H]1CCCCN(C)c2cc(n3ncc(C#N)c3n2)Nc2cc3c(c(c2)O1)N(C)C(=O)CC3
InChIInChI=1S/C24H27N7O2/c1-15-6-4-5-9-29(2)20-12-21(31-24(28-20)17(13-25)14-26-31)27-18-10-16-7-8-22(32)30(3)23(16)19(11-18)33-15/h10-12,14-15,27H,4-9H2,1-3H3/t15-/m1/s1
InChIKeyNREYYLHVEKNZSU-OAHLLOKOSA-N
XLogP3.64
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
The IUPAC name of (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile (CID 155519879) is (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile.
What is the SMILES notation for (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
The canonical SMILES for (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile is C[C@@H]1CCCCN(C)c2cc(n3ncc(C#N)c3n2)Nc2cc3c(c(c2)O1)N(C)C(=O)CC3.
What is the InChIKey of (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
The InChIKey is NREYYLHVEKNZSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-6-4-5-9-29(2)20-12-21(31-24(28-20)17(13-25)14-26-31)27-18-10-16-7-8-22(32)30(3)23(16)19(11-18)33-15/h10-12,14-15,27H,4-9H2,1-3H3/t15-/m1/s1.
What are the key properties of (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
(16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-11,16,20-trimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile is sourced from PubChem (CID 155519879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).