1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol

C23H23ClN4O — CID 118241287

IUPAC1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol
SMILESCc1nc2ccc(C3CC3)nc2n2c(-c3cc(CC(C)(C)O)ccc3Cl)ncc12
InChIInChI=1S/C23H23ClN4O/c1-13-20-12-25-21(16-10-14(4-7-17(16)24)11-23(2,3)29)28(20)22-19(26-13)9-8-18(27-22)15-5-6-15/h4,7-10,12,15,29H,5-6,11H2,1-3H3
InChIKeyQNTFGJDUYJUCTJ-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.10
Rot. Bonds4

About 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol

1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol (PubChem CID 118241287) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol
PubChem CID118241287
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol
SMILESCc1nc2ccc(C3CC3)nc2n2c(-c3cc(CC(C)(C)O)ccc3Cl)ncc12
InChIInChI=1S/C23H23ClN4O/c1-13-20-12-25-21(16-10-14(4-7-17(16)24)11-23(2,3)29)28(20)22-19(26-13)9-8-18(27-22)15-5-6-15/h4,7-10,12,15,29H,5-6,11H2,1-3H3
InChIKeyQNTFGJDUYJUCTJ-UHFFFAOYSA-N
XLogP5.10
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol 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 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol (CID 118241287) is 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol is Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(CC(C)(C)O)ccc3Cl)ncc12.
What is the InChIKey of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol?
The InChIKey is QNTFGJDUYJUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-13-20-12-25-21(16-10-14(4-7-17(16)24)11-23(2,3)29)28(20)22-19(26-13)9-8-18(27-22)15-5-6-15/h4,7-10,12,15,29H,5-6,11H2,1-3H3.
What are the key properties of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol?
1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol has a molecular weight of 406.92 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 118241287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).