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

C18H18ClN5 — CID 118233271

IUPAC7-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
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CC3n4[nH]n43)CC2C1
InChIInChI=1S/C18H18ClN5/c19-12-1-2-13-14(8-12)21-15-6-9-3-10(7-16-23-22-24(16)23)5-11(4-9)17(15)18(13)20/h1-3,8-9,11,16,22H,4-7H2,(H2,20,21)
InChIKeyHNHZXTNXTFFDQA-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.83
Rot. Bonds2

About 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

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 (PubChem CID 118233271) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID118233271
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name7-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
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CC3n4[nH]n43)CC2C1
InChIInChI=1S/C18H18ClN5/c19-12-1-2-13-14(8-12)21-15-6-9-3-10(7-16-23-22-24(16)23)5-11(4-9)17(15)18(13)20/h1-3,8-9,11,16,22H,4-7H2,(H2,20,21)
InChIKeyHNHZXTNXTFFDQA-UHFFFAOYSA-N
XLogP3.83
TPSA64.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
(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
[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
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
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CC3n4[nH]n43)CC2C1.
What is the InChIKey of 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?
The InChIKey is HNHZXTNXTFFDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c19-12-1-2-13-14(8-12)21-15-6-9-3-10(7-16-23-22-24(16)23)5-11(4-9)17(15)18(13)20/h1-3,8-9,11,16,22H,4-7H2,(H2,20,21).
What are the key properties of 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?
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 has a molecular weight of 339.83 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118233271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).