3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene

C29H40N4 — CID 20749013

IUPAC3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene
SMILESCC(C)(C)CN1C2=C3N(CC(C)(C)C)c4ccccc4N3CC(C)(C)CN2c2ccccc21
InChIInChI=1S/C29H40N4/c1-27(2,3)17-30-21-13-9-11-15-23(21)32-19-29(7,8)20-33-24-16-12-10-14-22(24)31(18-28(4,5)6)26(33)25(30)32/h9-16H,17-20H2,1-8H3
InChIKeyWZGXEKZZHWNUNU-UHFFFAOYSA-N
MW444.67 g/mol
LogP6.90
Rot. Bonds2

About 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene

3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene (PubChem CID 20749013) has the molecular formula C29H40N4 and a molecular weight of 444.67 g/mol. Its IUPAC name is 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene.

Molecular Properties

Compound Name3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene
PubChem CID20749013
Molecular FormulaC29H40N4
Molecular Weight444.67 g/mol
Exact Mass444.33
IUPAC Name3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene
SMILESCC(C)(C)CN1C2=C3N(CC(C)(C)C)c4ccccc4N3CC(C)(C)CN2c2ccccc21
InChIInChI=1S/C29H40N4/c1-27(2,3)17-30-21-13-9-11-15-23(21)32-19-29(7,8)20-33-24-16-12-10-14-22(24)31(18-28(4,5)6)26(33)25(30)32/h9-16H,17-20H2,1-8H3
InChIKeyWZGXEKZZHWNUNU-UHFFFAOYSA-N
XLogP6.90
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene?
The IUPAC name of 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene (CID 20749013) is 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene.
What is the SMILES notation for 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene?
The canonical SMILES for 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene is CC(C)(C)CN1C2=C3N(CC(C)(C)C)c4ccccc4N3CC(C)(C)CN2c2ccccc21.
What is the InChIKey of 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene?
The InChIKey is WZGXEKZZHWNUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4/c1-27(2,3)17-30-21-13-9-11-15-23(21)32-19-29(7,8)20-33-24-16-12-10-14-22(24)31(18-28(4,5)6)26(33)25(30)32/h9-16H,17-20H2,1-8H3.
What are the key properties of 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene?
3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene has a molecular weight of 444.67 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-bis(2,2-dimethylpropyl)-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene is sourced from PubChem (CID 20749013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).