[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide

C20H22N4 — CID 7351100

IUPAC[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
SMILESN#C/N=C1\C=CC2=N[C@@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1
InChIInChI=1S/C20H22N4/c21-13-22-16-8-9-17-19(12-16)24-18-7-2-1-5-14(18)11-15-6-3-4-10-20(15,24)23-17/h8-9,12,15H,1-7,10-11H2/b22-16+/t15-,20+/m0/s1
InChIKeyPGIOSDTXXXXKEC-HVJFDKSISA-N
MW318.42 g/mol
LogP4.24
Rot. Bonds

About [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide

[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide (PubChem CID 7351100) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide.

Molecular Properties

Compound Name[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
PubChem CID7351100
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
SMILESN#C/N=C1\C=CC2=N[C@@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1
InChIInChI=1S/C20H22N4/c21-13-22-16-8-9-17-19(12-16)24-18-7-2-1-5-14(18)11-15-6-3-4-10-20(15,24)23-17/h8-9,12,15H,1-7,10-11H2/b22-16+/t15-,20+/m0/s1
InChIKeyPGIOSDTXXXXKEC-HVJFDKSISA-N
XLogP4.24
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide
CID 7351101
(1S,6R)-N-cyclohexyl-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-imine
CID 6580318
(1S,6R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-one
CID 927529
19,19-dimethyl-21-oxa-14,18,25-triazahexacyclo[12.11.0.01,6.08,13.015,24.017,22]pentacosa-8(13),15,17,22,24-pentaene
CID 12024787
17-(dinitromethylidene)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraene
CID 3777516
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-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
CID 3770419
2,9-diazaheptacyclo[19.8.0.01,9.03,8.010,19.011,16.024,29]nonacosa-2,4,7,10(19),11,13,15,24,26,28-decaen-6-one
CID 3810201
1-cyclopentylcyclopentane-1-carbonitrile
CID 130513545
2-[(1-cyclohexylcyclopropyl)amino]pyrimidine-5-carbonitrile
CID 135321209
(4aS,8aR,9aS,10aR)-10-hydroxy-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
CID 910645
2-(1-cycloheptylcyclohexyl)propanedinitrile
CID 11128551

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide?
The IUPAC name of [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide (CID 7351100) is [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide.
What is the SMILES notation for [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide?
The canonical SMILES for [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide is N#C/N=C1\C=CC2=N[C@@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1.
What is the InChIKey of [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide?
The InChIKey is PGIOSDTXXXXKEC-HVJFDKSISA-N. The full InChI is InChI=1S/C20H22N4/c21-13-22-16-8-9-17-19(12-16)24-18-7-2-1-5-14(18)11-15-6-3-4-10-20(15,24)23-17/h8-9,12,15H,1-7,10-11H2/b22-16+/t15-,20+/m0/s1.
What are the key properties of [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide?
[(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide has a molecular weight of 318.42 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]cyanamide is sourced from PubChem (CID 7351100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).