5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile

C34H48N6S — CID 143949228

IUPAC5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile
SMILESCCC1=C(NCc2cccnc2SC)N=CC(C#N)=C(NCC23CC4CC(C2)C(NCC2CCCCC2)C(C4)C3)C1
InChIInChI=1S/C34H48N6S/c1-3-25-14-30(29(18-35)21-39-32(25)38-20-26-10-7-11-36-33(26)41-2)40-22-34-15-24-12-27(16-34)31(28(13-24)17-34)37-19-23-8-5-4-6-9-23/h7,10-11,21,23-24,27-28,31,37-38,40H,3-6,8-9,12-17,19-20,22H2,1-2H3
InChIKeyOEYAZOFDJVQEEA-UHFFFAOYSA-N
MW572.87 g/mol
LogP6.72
Rot. Bonds11

About 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile

5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile (PubChem CID 143949228) has the molecular formula C34H48N6S and a molecular weight of 572.87 g/mol. Its IUPAC name is 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile.

Molecular Properties

Compound Name5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile
PubChem CID143949228
Molecular FormulaC34H48N6S
Molecular Weight572.87 g/mol
Exact Mass572.37
IUPAC Name5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile
SMILESCCC1=C(NCc2cccnc2SC)N=CC(C#N)=C(NCC23CC4CC(C2)C(NCC2CCCCC2)C(C4)C3)C1
InChIInChI=1S/C34H48N6S/c1-3-25-14-30(29(18-35)21-39-32(25)38-20-26-10-7-11-36-33(26)41-2)40-22-34-15-24-12-27(16-34)31(28(13-24)17-34)37-19-23-8-5-4-6-9-23/h7,10-11,21,23-24,27-28,31,37-38,40H,3-6,8-9,12-17,19-20,22H2,1-2H3
InChIKeyOEYAZOFDJVQEEA-UHFFFAOYSA-N
XLogP6.72
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile?
The IUPAC name of 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile (CID 143949228) is 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile.
What is the SMILES notation for 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile?
The canonical SMILES for 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile is CCC1=C(NCc2cccnc2SC)N=CC(C#N)=C(NCC23CC4CC(C2)C(NCC2CCCCC2)C(C4)C3)C1.
What is the InChIKey of 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile?
The InChIKey is OEYAZOFDJVQEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6S/c1-3-25-14-30(29(18-35)21-39-32(25)38-20-26-10-7-11-36-33(26)41-2)40-22-34-15-24-12-27(16-34)31(28(13-24)17-34)37-19-23-8-5-4-6-9-23/h7,10-11,21,23-24,27-28,31,37-38,40H,3-6,8-9,12-17,19-20,22H2,1-2H3.
What are the key properties of 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile?
5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile has a molecular weight of 572.87 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclohexylmethylamino)-1-adamantyl]methylamino]-3-ethyl-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]-4H-azepine-6-carbonitrile is sourced from PubChem (CID 143949228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).