6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile

C22H35N3O3 — CID 163151836

IUPAC6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
SMILESCOC1CCCC(C2CC3C4CC5OCOC5CC4CCN3C(N)C2C#N)C1
InChIInChI=1S/C22H35N3O3/c1-26-15-4-2-3-13(7-15)16-9-19-17-10-21-20(27-12-28-21)8-14(17)5-6-25(19)22(24)18(16)11-23/h13-22H,2-10,12,24H2,1H3
InChIKeyWPHUHXGUPDNAOQ-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.48
Rot. Bonds2

About 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile

6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile (PubChem CID 163151836) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
PubChem CID163151836
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
SMILESCOC1CCCC(C2CC3C4CC5OCOC5CC4CCN3C(N)C2C#N)C1
InChIInChI=1S/C22H35N3O3/c1-26-15-4-2-3-13(7-15)16-9-19-17-10-21-20(27-12-28-21)8-14(17)5-6-25(19)22(24)18(16)11-23/h13-22H,2-10,12,24H2,1H3
InChIKeyWPHUHXGUPDNAOQ-UHFFFAOYSA-N
XLogP2.48
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
CID 163170456
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
CID 163127425
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 163174051
1,6-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 121446270
(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
CID 143550252
cis-(1S,3R)-3-methoxycyclohexan-1-amine
CID 51381085
3-[1-(3-methoxycyclohexyl)pyrrolidin-2-yl]piperidine
CID 66274061
(11S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118246
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118242
bicyclo[3.3.1]nonane-9-carbonitrile
CID 84649346
15,16-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosane
CID 163172353

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
The IUPAC name of 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile (CID 163151836) is 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
The canonical SMILES for 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile is COC1CCCC(C2CC3C4CC5OCOC5CC4CCN3C(N)C2C#N)C1.
What is the InChIKey of 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
The InChIKey is WPHUHXGUPDNAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-26-15-4-2-3-13(7-15)16-9-19-17-10-21-20(27-12-28-21)8-14(17)5-6-25(19)22(24)18(16)11-23/h13-22H,2-10,12,24H2,1H3.
What are the key properties of 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile has a molecular weight of 389.54 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile is sourced from PubChem (CID 163151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).