7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C25H28ClN5 — CID 89397918

IUPAC7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESC=C(C)c1cn(CCCCC2=CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C2)C3)nn1
InChIInChI=1S/C25H28ClN5/c1-15(2)23-14-31(30-29-23)8-4-3-5-16-9-17-11-18(10-16)24-22(12-17)28-21-13-19(26)6-7-20(21)25(24)27/h6-7,9,13-14,17-18H,1,3-5,8,10-12H2,2H3,(H2,27,28)
InChIKeyJIUOTSJLXODCAQ-UHFFFAOYSA-N
MW433.99 g/mol
LogP5.94
Rot. Bonds6

About 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 89397918) has the molecular formula C25H28ClN5 and a molecular weight of 433.99 g/mol. Its IUPAC name is 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

Compound Name7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
PubChem CID89397918
Molecular FormulaC25H28ClN5
Molecular Weight433.99 g/mol
Exact Mass433.20
IUPAC Name7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESC=C(C)c1cn(CCCCC2=CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C2)C3)nn1
InChIInChI=1S/C25H28ClN5/c1-15(2)23-14-31(30-29-23)8-4-3-5-16-9-17-11-18(10-16)24-22(12-17)28-21-13-19(26)6-7-20(21)25(24)27/h6-7,9,13-14,17-18H,1,3-5,8,10-12H2,2H3,(H2,27,28)
InChIKeyJIUOTSJLXODCAQ-UHFFFAOYSA-N
XLogP5.94
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.99
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine with MolForge

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Related Compounds

methyl 1-[4-[(1R,13R)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]butyl]triazole-4-carboxylate
CID 71527363
[1-[4-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]butyl]triazol-4-yl]methanol
CID 56851697
[1-[2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)ethyl]triazol-4-yl]methyl 2,2,2-trifluoroacetate
CID 71237046
3-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)propanenitrile
CID 53491545
(1R,13R)-15-(4-azidobutyl)-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 71527362
[1-[4-[(1R,13R)-10-amino-6-chloro-3-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]butyl]triazol-4-yl]methanol
CID 57328390
15-[4-[4-[4-[2-(2-benzyl-4,5-dimethoxyphenyl)ethylamino]butyl]triazol-1-yl]butyl]-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 71241691
2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetamide;2,2,2-trifluoroacetic acid
CID 53491566
7-chloro-15-(1,2,3-triazabicyclo[1.1.0]butan-4-ylmethyl)-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 118233271
(1S,13S)-7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;hydrochloride
CID 54608866
(1S,13S)-6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 838971
7-chloro-15-[4-[4-[2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethyl]-2H-triazol-1-ium-1-yl]butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 158181527

Frequently Asked Questions

What is the IUPAC name of 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The IUPAC name of 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 89397918) is 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.
What is the SMILES notation for 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The canonical SMILES for 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is C=C(C)c1cn(CCCCC2=CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C2)C3)nn1.
What is the InChIKey of 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The InChIKey is JIUOTSJLXODCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5/c1-15(2)23-14-31(30-29-23)8-4-3-5-16-9-17-11-18(10-16)24-22(12-17)28-21-13-19(26)6-7-20(21)25(24)27/h6-7,9,13-14,17-18H,1,3-5,8,10-12H2,2H3,(H2,27,28).
What are the key properties of 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine has a molecular weight of 433.99 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-15-[4-(4-prop-1-en-2-yltriazol-1-yl)butyl]-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is sourced from PubChem (CID 89397918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).