N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide

C28H31NO — CID 10386122

IUPACN-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H31NO/c1-18(2)22-14-9-15-23(19(3)4)27(22)29-28(30)26-24-12-7-5-10-20(24)16-17-21-11-6-8-13-25(21)26/h5-15,18-19,26H,16-17H2,1-4H3,(H,29,30)
InChIKeyMXOWQWXCYWMGMV-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.80
Rot. Bonds4

About N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide

N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide (PubChem CID 10386122) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
PubChem CID10386122
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H31NO/c1-18(2)22-14-9-15-23(19(3)4)27(22)29-28(30)26-24-12-7-5-10-20(24)16-17-21-11-6-8-13-25(21)26/h5-15,18-19,26H,16-17H2,1-4H3,(H,29,30)
InChIKeyMXOWQWXCYWMGMV-UHFFFAOYSA-N
XLogP6.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide (CID 10386122) is N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2CCc2ccccc21.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide?
The InChIKey is MXOWQWXCYWMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO/c1-18(2)22-14-9-15-23(19(3)4)27(22)29-28(30)26-24-12-7-5-10-20(24)16-17-21-11-6-8-13-25(21)26/h5-15,18-19,26H,16-17H2,1-4H3,(H,29,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide has a molecular weight of 397.56 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide is sourced from PubChem (CID 10386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).