5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile

C24H23N3O2 — CID 170246635

IUPAC5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile
SMILESCc1ccc([C@@H]2Nc3ccc4[nH]ccc4c3[C@H]3C4CC([C@@H]23)[C@H](O)[C@@H]4O)cc1C#N
InChIInChI=1S/C24H23N3O2/c1-11-2-3-12(8-13(11)10-25)22-21-16-9-15(23(28)24(16)29)20(21)19-14-6-7-26-17(14)4-5-18(19)27-22/h2-8,15-16,20-24,26-29H,9H2,1H3/t15?,16?,20-,21-,22+,23-,24+/m1/s1
InChIKeyQPKLTRIUVAHJKP-SVBGTWLYSA-N
MW385.47 g/mol
LogP3.59
Rot. Bonds1

About 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile

5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile (PubChem CID 170246635) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile
PubChem CID170246635
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile
SMILESCc1ccc([C@@H]2Nc3ccc4[nH]ccc4c3[C@H]3C4CC([C@@H]23)[C@H](O)[C@@H]4O)cc1C#N
InChIInChI=1S/C24H23N3O2/c1-11-2-3-12(8-13(11)10-25)22-21-16-9-15(23(28)24(16)29)20(21)19-14-6-7-26-17(14)4-5-18(19)27-22/h2-8,15-16,20-24,26-29H,9H2,1H3/t15?,16?,20-,21-,22+,23-,24+/m1/s1
InChIKeyQPKLTRIUVAHJKP-SVBGTWLYSA-N
XLogP3.59
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile with MolForge

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Related Compounds

5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
CID 166924117
5-[(2S,13R,14R)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
CID 162431366
(2R,13R,14S,16S,17R)-13-(2-amino-1,3-benzothiazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene-16,17-diol
CID 169279509
(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one
CID 169279508
2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile
CID 169279408
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
5-[(2S,13R,14R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-2-fluorobenzonitrile
CID 162431194
ethane;4-[(4-ethylcyclohexyl)methyl]-1H-indole-5-carbonitrile;molecular hydrogen;prop-1-ene;dihydrate
CID 144930366
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
2-methyl-4-piperidin-4-ylbenzonitrile
CID 68519777
5-methyl-4-propan-2-yl-1H-indole
CID 23058098

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile (CID 170246635) is 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile is Cc1ccc([C@@H]2Nc3ccc4[nH]ccc4c3[C@H]3C4CC([C@@H]23)[C@H](O)[C@@H]4O)cc1C#N.
What is the InChIKey of 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile?
The InChIKey is QPKLTRIUVAHJKP-SVBGTWLYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-11-2-3-12(8-13(11)10-25)22-21-16-9-15(23(28)24(16)29)20(21)19-14-6-7-26-17(14)4-5-18(19)27-22/h2-8,15-16,20-24,26-29H,9H2,1H3/t15?,16?,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile?
5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.59, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile is sourced from PubChem (CID 170246635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).