(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

C25H33N3 — CID 6580318

IUPAC(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
SMILESC1=C/C(=N\C2CCCCC2)C=C2C1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23
InChIInChI=1S/C25H33N3/c1-2-10-20(11-3-1)26-21-13-14-22-24(17-21)28-23-12-5-4-8-18(23)16-19-9-6-7-15-25(19,28)27-22/h13-14,17,19-20H,1-12,15-16H2/b26-21+/t19-,25-/m1/s1
InChIKeySVPQRBCSONEAHF-QINANHJXSA-N
MW375.56 g/mol
LogP6.09
Rot. Bonds1

About (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

(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 (PubChem CID 6580318) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6580318
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name(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
SMILESC1=C/C(=N\C2CCCCC2)C=C2C1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23
InChIInChI=1S/C25H33N3/c1-2-10-20(11-3-1)26-21-13-14-22-24(17-21)28-23-12-5-4-8-18(23)16-19-9-6-7-15-25(19,28)27-22/h13-14,17,19-20H,1-12,15-16H2/b26-21+/t19-,25-/m1/s1
InChIKeySVPQRBCSONEAHF-QINANHJXSA-N
XLogP6.09
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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)-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
N-cyclohexylcyclododecanimine
CID 12713305
N-cyclopentylcyclopentanimine
CID 71356243
2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one
CID 135871019
N-cyclohexyl-1-hydroxy-5-nitrospiro[benzimidazole-2,1'-cyclohexane]-4-imine
CID 2856552
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
2-methylbicyclo[8.5.1]hexadec-1-ene
CID 123408144

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1=C/C(=N\C2CCCCC2)C=C2C1=N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23.
What is the InChIKey of (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?
The InChIKey is SVPQRBCSONEAHF-QINANHJXSA-N. The full InChI is InChI=1S/C25H33N3/c1-2-10-20(11-3-1)26-21-13-14-22-24(17-21)28-23-12-5-4-8-18(23)16-19-9-6-7-15-25(19,28)27-22/h13-14,17,19-20H,1-12,15-16H2/b26-21+/t19-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.56 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6580318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).