[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

C23H26ClN5O — CID 57328390

IUPAC[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
SMILESNc1c2c(nc3cc(Cl)ccc13)[C@H]1CC(CCCCn3cc(CO)nn3)=C[C@@H](C2)C1
InChIInChI=1S/C23H26ClN5O/c24-17-4-5-19-21(11-17)26-23-16-8-14(7-15(9-16)10-20(23)22(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m1/s1
InChIKeyAEDXQHSHSPNAND-CVEARBPZSA-N
MW423.95 g/mol
LogP4.40
Rot. Bonds6

About [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

[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 (PubChem CID 57328390) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID57328390
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name[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
SMILESNc1c2c(nc3cc(Cl)ccc13)[C@H]1CC(CCCCn3cc(CO)nn3)=C[C@@H](C2)C1
InChIInChI=1S/C23H26ClN5O/c24-17-4-5-19-21(11-17)26-23-16-8-14(7-15(9-16)10-20(23)22(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m1/s1
InChIKeyAEDXQHSHSPNAND-CVEARBPZSA-N
XLogP4.40
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
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
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-[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
(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
7-chloro-15-[4-[4-[4-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]triazol-1-yl]butyl]-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
CID 123518652
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Nc1c2c(nc3cc(Cl)ccc13)[C@H]1CC(CCCCn3cc(CO)nn3)=C[C@@H](C2)C1.
What is the InChIKey of [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?
The InChIKey is AEDXQHSHSPNAND-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-17-4-5-19-21(11-17)26-23-16-8-14(7-15(9-16)10-20(23)22(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 423.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 57328390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).