16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane

C24H29N5 — CID 158756005

IUPAC16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane
SMILESC.CC1(C)Cc2c(c(N3C[C@H]4CNC[C@@H]4C3)n3c(nc4ccccc43)c2C#N)C1
InChIInChI=1S/C23H25N5.CH4/c1-23(2)7-16-17(8-23)22(27-12-14-10-25-11-15(14)13-27)28-20-6-4-3-5-19(20)26-21(28)18(16)9-24;/h3-6,14-15,25H,7-8,10-13H2,1-2H3;1H4/t14-,15-;/m1./s1
InChIKeyIOBXLAVFLXVBBX-CTHHTMFSSA-N
MW387.53 g/mol
LogP3.78
Rot. Bonds1

About 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane

16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane (PubChem CID 158756005) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane.

Molecular Properties

Compound Name16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane
PubChem CID158756005
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Name16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane
SMILESC.CC1(C)Cc2c(c(N3C[C@H]4CNC[C@@H]4C3)n3c(nc4ccccc43)c2C#N)C1
InChIInChI=1S/C23H25N5.CH4/c1-23(2)7-16-17(8-23)22(27-12-14-10-25-11-15(14)13-27)28-20-6-4-3-5-19(20)26-21(28)18(16)9-24;/h3-6,14-15,25H,7-8,10-13H2,1-2H3;1H4/t14-,15-;/m1./s1
InChIKeyIOBXLAVFLXVBBX-CTHHTMFSSA-N
XLogP3.78
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane with MolForge

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Related Compounds

11-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile;methane
CID 161336586
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274908
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 71274897
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71275135
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 160574643
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929
12-methoxy-16-piperazin-1-yl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274898
16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 161422594

Frequently Asked Questions

What is the IUPAC name of 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane?
The IUPAC name of 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane (CID 158756005) is 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane.
What is the SMILES notation for 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane?
The canonical SMILES for 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane is C.CC1(C)Cc2c(c(N3C[C@H]4CNC[C@@H]4C3)n3c(nc4ccccc43)c2C#N)C1.
What is the InChIKey of 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane?
The InChIKey is IOBXLAVFLXVBBX-CTHHTMFSSA-N. The full InChI is InChI=1S/C23H25N5.CH4/c1-23(2)7-16-17(8-23)22(27-12-14-10-25-11-15(14)13-27)28-20-6-4-3-5-19(20)26-21(28)18(16)9-24;/h3-6,14-15,25H,7-8,10-13H2,1-2H3;1H4/t14-,15-;/m1./s1.
What are the key properties of 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane?
16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane has a molecular weight of 387.53 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;methane is sourced from PubChem (CID 158756005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).