1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine

C33H26N6 — CID 67502679

IUPAC1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc5ccncc5c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C33H26N6/c34-33(15-4-16-33)25-12-10-22(11-13-25)30-29(23-9-8-21-14-18-35-20-24(21)19-23)38-32-26-5-1-2-6-27(26)37-31-28(39(30)32)7-3-17-36-31/h1-3,5-14,17-20H,4,15-16,34H2,(H,36,37)
InChIKeyZWFBTLOOHCZIGL-UHFFFAOYSA-N
MW506.61 g/mol
LogP7.21
Rot. Bonds3

About 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine

1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine (PubChem CID 67502679) has the molecular formula C33H26N6 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine
PubChem CID67502679
Molecular FormulaC33H26N6
Molecular Weight506.61 g/mol
Exact Mass506.22
IUPAC Name1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc5ccncc5c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C33H26N6/c34-33(15-4-16-33)25-12-10-22(11-13-25)30-29(23-9-8-21-14-18-35-20-24(21)19-23)38-32-26-5-1-2-6-27(26)37-31-28(39(30)32)7-3-17-36-31/h1-3,5-14,17-20H,4,15-16,34H2,(H,36,37)
InChIKeyZWFBTLOOHCZIGL-UHFFFAOYSA-N
XLogP7.21
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine (CID 67502679) is 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3c(-c4ccc5ccncc5c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine?
The InChIKey is ZWFBTLOOHCZIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6/c34-33(15-4-16-33)25-12-10-22(11-13-25)30-29(23-9-8-21-14-18-35-20-24(21)19-23)38-32-26-5-1-2-6-27(26)37-31-28(39(30)32)7-3-17-36-31/h1-3,5-14,17-20H,4,15-16,34H2,(H,36,37).
What are the key properties of 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine?
1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine has a molecular weight of 506.61 g/mol, XLogP of 7.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isoquinolin-7-yl-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 67502679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).