ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile

C32H47N5 — CID 178045281

IUPACethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
SMILESC.CC.CC.C[C@@H]1CC2=C(C=CCC(C#N)=C2)N2CC[C@H](Nc3ccn[nH]3)CC(C2)C2=C1C=CC=CC2
InChIInChI=1S/C27H31N5.2C2H6.CH4/c1-19-14-21-15-20(17-28)6-5-9-26(21)32-13-11-23(30-27-10-12-29-31-27)16-22(18-32)25-8-4-2-3-7-24(19)25;2*1-2;/h2-5,7,9-10,12,15,19,22-23H,6,8,11,13-14,16,18H2,1H3,(H2,29,30,31);2*1-2H3;1H4/t19-,22?,23+;;;/m1.../s1
InChIKeyXEFNVWGXNRKCJJ-XCOSLIPNSA-N
MW501.76 g/mol
LogP8.11
Rot. Bonds2

About ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile

ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile (PubChem CID 178045281) has the molecular formula C32H47N5 and a molecular weight of 501.76 g/mol. Its IUPAC name is ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile.

Molecular Properties

Compound Nameethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
PubChem CID178045281
Molecular FormulaC32H47N5
Molecular Weight501.76 g/mol
Exact Mass501.38
IUPAC Nameethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
SMILESC.CC.CC.C[C@@H]1CC2=C(C=CCC(C#N)=C2)N2CC[C@H](Nc3ccn[nH]3)CC(C2)C2=C1C=CC=CC2
InChIInChI=1S/C27H31N5.2C2H6.CH4/c1-19-14-21-15-20(17-28)6-5-9-26(21)32-13-11-23(30-27-10-12-29-31-27)16-22(18-32)25-8-4-2-3-7-24(19)25;2*1-2;/h2-5,7,9-10,12,15,19,22-23H,6,8,11,13-14,16,18H2,1H3,(H2,29,30,31);2*1-2H3;1H4/t19-,22?,23+;;;/m1.../s1
InChIKeyXEFNVWGXNRKCJJ-XCOSLIPNSA-N
XLogP8.11
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile with MolForge

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Related Compounds

(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
CID 178045282

Frequently Asked Questions

What is the IUPAC name of ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
The IUPAC name of ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile (CID 178045281) is ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile.
What is the SMILES notation for ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
The canonical SMILES for ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile is C.CC.CC.C[C@@H]1CC2=C(C=CCC(C#N)=C2)N2CC[C@H](Nc3ccn[nH]3)CC(C2)C2=C1C=CC=CC2.
What is the InChIKey of ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
The InChIKey is XEFNVWGXNRKCJJ-XCOSLIPNSA-N. The full InChI is InChI=1S/C27H31N5.2C2H6.CH4/c1-19-14-21-15-20(17-28)6-5-9-26(21)32-13-11-23(30-27-10-12-29-31-27)16-22(18-32)25-8-4-2-3-7-24(19)25;2*1-2;/h2-5,7,9-10,12,15,19,22-23H,6,8,11,13-14,16,18H2,1H3,(H2,29,30,31);2*1-2H3;1H4/t19-,22?,23+;;;/m1.../s1.
What are the key properties of ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile has a molecular weight of 501.76 g/mol, XLogP of 8.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile is sourced from PubChem (CID 178045281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).