3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol

C33H28N6O — CID 44556290

IUPAC3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol
SMILESNC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6)n5c4nc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C33H28N6O/c34-32(19-33(40,20-32)25-15-16-25)24-13-11-22(12-14-24)28-29(21-7-3-1-4-8-21)36-31-26(35-28)17-18-27-37-38-30(39(27)31)23-9-5-2-6-10-23/h1-14,17-18,25,40H,15-16,19-20,34H2
InChIKeyACYJSGOGTJKEBX-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.76
Rot. Bonds5

About 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol

3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol (PubChem CID 44556290) has the molecular formula C33H28N6O and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol
PubChem CID44556290
Molecular FormulaC33H28N6O
Molecular Weight524.63 g/mol
Exact Mass524.23
IUPAC Name3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol
SMILESNC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6)n5c4nc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C33H28N6O/c34-32(19-33(40,20-32)25-15-16-25)24-13-11-22(12-14-24)28-29(21-7-3-1-4-8-21)36-31-26(35-28)17-18-27-37-38-30(39(27)31)23-9-5-2-6-10-23/h1-14,17-18,25,40H,15-16,19-20,34H2
InChIKeyACYJSGOGTJKEBX-UHFFFAOYSA-N
XLogP5.76
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol (CID 44556290) is 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol is NC1(c2ccc(-c3nc4ccc5nnc(-c6ccccc6)n5c4nc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol?
The InChIKey is ACYJSGOGTJKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O/c34-32(19-33(40,20-32)25-15-16-25)24-13-11-22(12-14-24)28-29(21-7-3-1-4-8-21)36-31-26(35-28)17-18-27-37-38-30(39(27)31)23-9-5-2-6-10-23/h1-14,17-18,25,40H,15-16,19-20,34H2.
What are the key properties of 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol?
3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol has a molecular weight of 524.63 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-3-[4-(3,12-diphenyl-2,4,5,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-11-yl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 44556290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).