(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile

C25H25N5O — CID 178045270

IUPAC(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile
SMILESCOc1ccc(NC2CCN3c4ccc(C#N)cc4[C@@H](C)c4ccccc4[C@@H]3C2)nn1
InChIInChI=1S/C25H25N5O/c1-16-19-5-3-4-6-20(19)23-14-18(27-24-9-10-25(31-2)29-28-24)11-12-30(23)22-8-7-17(15-26)13-21(16)22/h3-10,13,16,18,23H,11-12,14H2,1-2H3,(H,27,28)/t16-,18?,23-/m0/s1
InChIKeySUGABEKAHDOYNT-RAEDPMGTSA-N
MW411.51 g/mol
LogP4.64
Rot. Bonds3

About (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile

(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile (PubChem CID 178045270) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile.

Molecular Properties

Compound Name(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile
PubChem CID178045270
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile
SMILESCOc1ccc(NC2CCN3c4ccc(C#N)cc4[C@@H](C)c4ccccc4[C@@H]3C2)nn1
InChIInChI=1S/C25H25N5O/c1-16-19-5-3-4-6-20(19)23-14-18(27-24-9-10-25(31-2)29-28-24)11-12-30(23)22-8-7-17(15-26)13-21(16)22/h3-10,13,16,18,23H,11-12,14H2,1-2H3,(H,27,28)/t16-,18?,23-/m0/s1
InChIKeySUGABEKAHDOYNT-RAEDPMGTSA-N
XLogP4.64
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile with MolForge

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Related Compounds

(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 143419830
3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
CID 87086500
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
6-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]pyridazine-3-carbonitrile
CID 138044888
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
N-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-amine
CID 70636802
6-[[(1S,3R)-3-methylcyclohexyl]amino]pyridine-3-carbonitrile
CID 93287060
6-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 26046044
4-(6-methoxypyridazin-3-yl)benzonitrile
CID 16743326
2-[4-[(4-cyano-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 60726886
3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 136536726

Frequently Asked Questions

What is the IUPAC name of (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile?
The IUPAC name of (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile (CID 178045270) is (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile.
What is the SMILES notation for (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile?
The canonical SMILES for (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile is COc1ccc(NC2CCN3c4ccc(C#N)cc4[C@@H](C)c4ccccc4[C@@H]3C2)nn1.
What is the InChIKey of (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile?
The InChIKey is SUGABEKAHDOYNT-RAEDPMGTSA-N. The full InChI is InChI=1S/C25H25N5O/c1-16-19-5-3-4-6-20(19)23-14-18(27-24-9-10-25(31-2)29-28-24)11-12-30(23)22-8-7-17(15-26)13-21(16)22/h3-10,13,16,18,23H,11-12,14H2,1-2H3,(H,27,28)/t16-,18?,23-/m0/s1.
What are the key properties of (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile?
(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile has a molecular weight of 411.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile is sourced from PubChem (CID 178045270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).