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

C24H26ClN5O2 — CID 71527363

IUPACmethyl 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
SMILESCOC(=O)c1cn(CCCCC2=C[C@H]3Cc4nc5cc(Cl)ccc5c(N)c4[C@@H](C2)C3)nn1
InChIInChI=1S/C24H26ClN5O2/c1-32-24(31)21-13-30(29-28-21)7-3-2-4-14-8-15-10-16(9-14)22-20(11-15)27-19-12-17(25)5-6-18(19)23(22)26/h5-6,8,12-13,15-16H,2-4,7,9-11H2,1H3,(H2,26,27)/t15-,16+/m1/s1
InChIKeyPRLCYWWGJOBZSD-CVEARBPZSA-N
MW451.96 g/mol
LogP4.70
Rot. Bonds6

About 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

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 (PubChem CID 71527363) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71527363
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Namemethyl 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
SMILESCOC(=O)c1cn(CCCCC2=C[C@H]3Cc4nc5cc(Cl)ccc5c(N)c4[C@@H](C2)C3)nn1
InChIInChI=1S/C24H26ClN5O2/c1-32-24(31)21-13-30(29-28-21)7-3-2-4-14-8-15-10-16(9-14)22-20(11-15)27-19-12-17(25)5-6-18(19)23(22)26/h5-6,8,12-13,15-16H,2-4,7,9-11H2,1H3,(H2,26,27)/t15-,16+/m1/s1
InChIKeyPRLCYWWGJOBZSD-CVEARBPZSA-N
XLogP4.70
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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
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
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
[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
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
ethyl 2-(3,7-dichloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)acetate;methane
CID 161227698
[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)-3,3-dimethylbutyl]-[(2-methylpropan-2-yl)oxycarbonyloxy]carbamic acid
CID 118085209
7-chloro-N-[2-[4-[6-[6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]hexyl]triazol-1-yl]ethyl]-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 45482003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cn(CCCCC2=C[C@H]3Cc4nc5cc(Cl)ccc5c(N)c4[C@@H](C2)C3)nn1.
What is the InChIKey of 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?
The InChIKey is PRLCYWWGJOBZSD-CVEARBPZSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-32-24(31)21-13-30(29-28-21)7-3-2-4-14-8-15-10-16(9-14)22-20(11-15)27-19-12-17(25)5-6-18(19)23(22)26/h5-6,8,12-13,15-16H,2-4,7,9-11H2,1H3,(H2,26,27)/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71527363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).