2-[4-(4-phenyl-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]propan-2-ylcarbamic acid

C30H25N5O2 — CID 67503105

IUPAC2-[4-(4-phenyl-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]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C30H25N5O2/c1-30(2,34-29(36)37)21-16-14-20(15-17-21)26-25(19-9-4-3-5-10-19)33-28-22-11-6-7-12-23(22)32-27-24(35(26)28)13-8-18-31-27/h3-18,34H,1-2H3,(H,31,32)(H,36,37)
InChIKeyHZRKEIQKHCSRHL-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.83
Rot. Bonds4

About 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid

2-[4-(4-phenyl-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]propan-2-ylcarbamic acid (PubChem CID 67503105) has the molecular formula C30H25N5O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[4-(4-phenyl-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]propan-2-ylcarbamic acid
PubChem CID67503105
Molecular FormulaC30H25N5O2
Molecular Weight487.56 g/mol
Exact Mass487.20
IUPAC Name2-[4-(4-phenyl-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]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1
InChIInChI=1S/C30H25N5O2/c1-30(2,34-29(36)37)21-16-14-20(15-17-21)26-25(19-9-4-3-5-10-19)33-28-22-11-6-7-12-23(22)32-27-24(35(26)28)13-8-18-31-27/h3-18,34H,1-2H3,(H,31,32)(H,36,37)
InChIKeyHZRKEIQKHCSRHL-UHFFFAOYSA-N
XLogP6.83
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid?
The IUPAC name of 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid (CID 67503105) is 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)c1ccc(-c2c(-c3ccccc3)nc3n2-c2cccnc2Nc2ccccc2-3)cc1.
What is the InChIKey of 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid?
The InChIKey is HZRKEIQKHCSRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2/c1-30(2,34-29(36)37)21-16-14-20(15-17-21)26-25(19-9-4-3-5-10-19)33-28-22-11-6-7-12-23(22)32-27-24(35(26)28)13-8-18-31-27/h3-18,34H,1-2H3,(H,31,32)(H,36,37).
What are the key properties of 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid?
2-[4-(4-phenyl-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]propan-2-ylcarbamic acid has a molecular weight of 487.56 g/mol, XLogP of 6.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenyl-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]propan-2-ylcarbamic acid is sourced from PubChem (CID 67503105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).