3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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

C34H30N6O — CID 44555593

IUPAC3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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
SMILESCc1ccc(-c2nnc3ccc4nc(-c5ccc(C6(N)CC(O)(C7CC7)C6)cc5)c(-c5ccccc5)nc4n23)cc1
InChIInChI=1S/C34H30N6O/c1-21-7-9-24(10-8-21)31-39-38-28-18-17-27-32(40(28)31)37-30(22-5-3-2-4-6-22)29(36-27)23-11-13-25(14-12-23)33(35)19-34(41,20-33)26-15-16-26/h2-14,17-18,26,41H,15-16,19-20,35H2,1H3
InChIKeyMTDTVHGWERVOMY-UHFFFAOYSA-N
MW538.66 g/mol
LogP6.07
Rot. Bonds5

About 3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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 44555593) has the molecular formula C34H30N6O and a molecular weight of 538.66 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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 CID44555593
Molecular FormulaC34H30N6O
Molecular Weight538.66 g/mol
Exact Mass538.25
IUPAC Name3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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
SMILESCc1ccc(-c2nnc3ccc4nc(-c5ccc(C6(N)CC(O)(C7CC7)C6)cc5)c(-c5ccccc5)nc4n23)cc1
InChIInChI=1S/C34H30N6O/c1-21-7-9-24(10-8-21)31-39-38-28-18-17-27-32(40(28)31)37-30(22-5-3-2-4-6-22)29(36-27)23-11-13-25(14-12-23)33(35)19-34(41,20-33)26-15-16-26/h2-14,17-18,26,41H,15-16,19-20,35H2,1H3
InChIKeyMTDTVHGWERVOMY-UHFFFAOYSA-N
XLogP6.07
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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 44555593) is 3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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 Cc1ccc(-c2nnc3ccc4nc(-c5ccc(C6(N)CC(O)(C7CC7)C6)cc5)c(-c5ccccc5)nc4n23)cc1.
What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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 MTDTVHGWERVOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O/c1-21-7-9-24(10-8-21)31-39-38-28-18-17-27-32(40(28)31)37-30(22-5-3-2-4-6-22)29(36-27)23-11-13-25(14-12-23)33(35)19-34(41,20-33)26-15-16-26/h2-14,17-18,26,41H,15-16,19-20,35H2,1H3.
What are the key properties of 3-amino-1-cyclopropyl-3-[4-[3-(4-methylphenyl)-12-phenyl-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-(4-methylphenyl)-12-phenyl-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 538.66 g/mol, XLogP of 6.07, 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-(4-methylphenyl)-12-phenyl-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 44555593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).