4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene

C31H29N3 — CID 140949784

IUPAC4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene
SMILESCC(C)c1cccc(C(C)C)c1-c1nc2c3ccccc3c3c4ccccc4ncc3c2n1C
InChIInChI=1S/C31H29N3/c1-18(2)20-14-10-15-21(19(3)4)28(20)31-33-29-23-12-7-6-11-22(23)27-24-13-8-9-16-26(24)32-17-25(27)30(29)34(31)5/h6-19H,1-5H3
InChIKeyMVBJVDKGONJXRX-UHFFFAOYSA-N
MW443.59 g/mol
LogP8.34
Rot. Bonds3

About 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene

4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene (PubChem CID 140949784) has the molecular formula C31H29N3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene
PubChem CID140949784
Molecular FormulaC31H29N3
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene
SMILESCC(C)c1cccc(C(C)C)c1-c1nc2c3ccccc3c3c4ccccc4ncc3c2n1C
InChIInChI=1S/C31H29N3/c1-18(2)20-14-10-15-21(19(3)4)28(20)31-33-29-23-12-7-6-11-22(23)27-24-13-8-9-16-26(24)32-17-25(27)30(29)34(31)5/h6-19H,1-5H3
InChIKeyMVBJVDKGONJXRX-UHFFFAOYSA-N
XLogP8.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene (CID 140949784) is 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene is CC(C)c1cccc(C(C)C)c1-c1nc2c3ccccc3c3c4ccccc4ncc3c2n1C.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene?
The InChIKey is MVBJVDKGONJXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3/c1-18(2)20-14-10-15-21(19(3)4)28(20)31-33-29-23-12-7-6-11-22(23)27-24-13-8-9-16-26(24)32-17-25(27)30(29)34(31)5/h6-19H,1-5H3.
What are the key properties of 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene?
4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene has a molecular weight of 443.59 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenyl]-3-methyl-3,5,20-triazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),4,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 140949784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).