2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile

C28H35N5 — CID 100822243

IUPAC2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(NC2CCCCC2)C=C2[C@@H]1N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23
InChIInChI=1S/C28H35N5/c29-17-20(18-30)24-15-23(31-22-10-2-1-3-11-22)16-26-27(24)32-28-13-7-6-9-21(28)14-19-8-4-5-12-25(19)33(26)28/h15-16,21-22,27,31-32H,1-14H2/t21-,27-,28+/m1/s1
InChIKeyWUJKFZSNKZMUFF-FQNJNTOFSA-N
MW441.62 g/mol
LogP5.43
Rot. Bonds2

About 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile

2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile (PubChem CID 100822243) has the molecular formula C28H35N5 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
PubChem CID100822243
Molecular FormulaC28H35N5
Molecular Weight441.62 g/mol
Exact Mass441.29
IUPAC Name2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(NC2CCCCC2)C=C2[C@@H]1N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23
InChIInChI=1S/C28H35N5/c29-17-20(18-30)24-15-23(31-22-10-2-1-3-11-22)16-26-27(24)32-28-13-7-6-9-21(28)14-19-8-4-5-12-25(19)33(26)28/h15-16,21-22,27,31-32H,1-14H2/t21-,27-,28+/m1/s1
InChIKeyWUJKFZSNKZMUFF-FQNJNTOFSA-N
XLogP5.43
TPSA74.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile with MolForge

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Related Compounds

13-[4-[4-[3-(Cyclohexen-1-yl)-1,2,3a,7a-tetrahydrobenzimidazol-2-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-4(9),5,10,12,15,17(22),20-heptaene
CID 89606598
13-[4-[4-[3-(Cyclohexen-1-yl)-1,2,3a,7a-tetrahydrobenzimidazol-2-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-4(9),5,10,12,15,17(22),20-heptaene
CID 89610171
2-[(1R,6S,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 1910835
2-(2-(cyclohexylamino)-4a,5,6,7,8,9,9a,10,11,12,13,14-dodecahydro-4H-benzo[4,5]imidazo[2,1-e]acridin-4-ylidene)malononitrile
CID 3632604
2-[(1S,6S,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 5601322
2-[(1R,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 98127995
2-[(1R,6R,20S)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 98127996
2-[(1R,6S,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 98127997
2-[(1S,6S,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile
CID 98340618

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile?
The IUPAC name of 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile (CID 100822243) is 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile?
The canonical SMILES for 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(NC2CCCCC2)C=C2[C@@H]1N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23.
What is the InChIKey of 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile?
The InChIKey is WUJKFZSNKZMUFF-FQNJNTOFSA-N. The full InChI is InChI=1S/C28H35N5/c29-17-20(18-30)24-15-23(31-22-10-2-1-3-11-22)16-26-27(24)32-28-13-7-6-9-21(28)14-19-8-4-5-12-25(19)33(26)28/h15-16,21-22,27,31-32H,1-14H2/t21-,27-,28+/m1/s1.
What are the key properties of 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile?
2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile has a molecular weight of 441.62 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R,20R)-17-(cyclohexylamino)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,17-trien-19-ylidene]propanedinitrile is sourced from PubChem (CID 100822243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).