1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine

C30H25N5O — CID 53261684

IUPAC1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-n3c(nnc3-c3ccccc3)CO4)cc2)CCC1
InChIInChI=1S/C30H25N5O/c31-30(16-7-17-30)23-14-12-21(13-15-23)27-24(20-8-3-1-4-9-20)18-25-29(32-27)36-19-26-33-34-28(35(25)26)22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,19,31H2
InChIKeyMHDIOHFSRDIGEQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.89
Rot. Bonds4

About 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine

1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine (PubChem CID 53261684) has the molecular formula C30H25N5O and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine
PubChem CID53261684
Molecular FormulaC30H25N5O
Molecular Weight471.56 g/mol
Exact Mass471.21
IUPAC Name1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-n3c(nnc3-c3ccccc3)CO4)cc2)CCC1
InChIInChI=1S/C30H25N5O/c31-30(16-7-17-30)23-14-12-21(13-15-23)27-24(20-8-3-1-4-9-20)18-25-29(32-27)36-19-26-33-34-28(35(25)26)22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,19,31H2
InChIKeyMHDIOHFSRDIGEQ-UHFFFAOYSA-N
XLogP5.89
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine (CID 53261684) is 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)-n3c(nnc3-c3ccccc3)CO4)cc2)CCC1.
What is the InChIKey of 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine?
The InChIKey is MHDIOHFSRDIGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O/c31-30(16-7-17-30)23-14-12-21(13-15-23)27-24(20-8-3-1-4-9-20)18-25-29(32-27)36-19-26-33-34-28(35(25)26)22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,19,31H2.
What are the key properties of 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine?
1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine has a molecular weight of 471.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 53261684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).