6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile

C22H35N3O3 — CID 163170456

IUPAC6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
SMILESCOC1CCCCC1C1CC2C3CC4OCOC4CC3CCN2C(N)C1C#N
InChIInChI=1S/C22H35N3O3/c1-26-19-5-3-2-4-14(19)16-9-18-15-10-21-20(27-12-28-21)8-13(15)6-7-25(18)22(24)17(16)11-23/h13-22H,2-10,12,24H2,1H3
InChIKeyFIBSXOMIUAWJBI-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.48
Rot. Bonds2

About 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile

6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile (PubChem CID 163170456) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
PubChem CID163170456
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
SMILESCOC1CCCCC1C1CC2C3CC4OCOC4CC3CCN2C(N)C1C#N
InChIInChI=1S/C22H35N3O3/c1-26-19-5-3-2-4-14(19)16-9-18-15-10-21-20(27-12-28-21)8-13(15)6-7-25(18)22(24)17(16)11-23/h13-22H,2-10,12,24H2,1H3
InChIKeyFIBSXOMIUAWJBI-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-(3-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile
CID 163151836
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
3,16,17-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosane
CID 163127425
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-15(20),16-diene
CID 24869400
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118242
(11S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118246
15,16-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosane
CID 163172353
cis-(1S,2R)-2-methoxycyclohexan-1-amine;hydrochloride
CID 67541561
cis-(1S,2R)-2-methoxycycloheptan-1-amine
CID 30817490
16-methoxy-6,8-dioxa-1-azoniapentacyclo[11.8.0.03,11.05,9.014,19]henicosan-17-ol
CID 163173981
4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol
CID 162809814
4-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 123658879

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
The IUPAC name of 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile (CID 163170456) is 6-amino-4-(2-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-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile is COC1CCCCC1C1CC2C3CC4OCOC4CC3CCN2C(N)C1C#N.
What is the InChIKey of 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
The InChIKey is FIBSXOMIUAWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-26-19-5-3-2-4-14(19)16-9-18-15-10-21-20(27-12-28-21)8-13(15)6-7-25(18)22(24)17(16)11-23/h13-22H,2-10,12,24H2,1H3.
What are the key properties of 6-amino-4-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile?
6-amino-4-(2-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-(2-methoxycyclohexyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadecane-5-carbonitrile is sourced from PubChem (CID 163170456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).