5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C23H25ClN6O2 — CID 171772675

IUPAC5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCC(C)(C)c1nnc2c3ncc(N4CC[C@@H](O)C4)cc3n(Cc3ccc(Cl)cc3)c(=O)n12
InChIInChI=1S/C23H25ClN6O2/c1-23(2,3)21-27-26-20-19-18(10-16(11-25-19)28-9-8-17(31)13-28)29(22(32)30(20)21)12-14-4-6-15(24)7-5-14/h4-7,10-11,17,31H,8-9,12-13H2,1-3H3/t17-/m1/s1
InChIKeyBSTQMYUUTUFKKG-QGZVFWFLSA-N
MW452.95 g/mol
LogP3.01
Rot. Bonds3

About 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 171772675) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID171772675
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCC(C)(C)c1nnc2c3ncc(N4CC[C@@H](O)C4)cc3n(Cc3ccc(Cl)cc3)c(=O)n12
InChIInChI=1S/C23H25ClN6O2/c1-23(2,3)21-27-26-20-19-18(10-16(11-25-19)28-9-8-17(31)13-28)29(22(32)30(20)21)12-14-4-6-15(24)7-5-14/h4-7,10-11,17,31H,8-9,12-13H2,1-3H3/t17-/m1/s1
InChIKeyBSTQMYUUTUFKKG-QGZVFWFLSA-N
XLogP3.01
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Related Compounds

11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 171772745
4-[5-tert-butyl-8-[(4-chlorophenyl)methyl]-7-oxo-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl]piperazine-1-carboxylic acid
CID 146296022
5-tert-butyl-8-[(4-methoxyphenyl)methyl]-11-piperazin-1-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 171772740
8-[(4-chlorophenyl)methyl]-5-[(2-methyl-3-pyridinyl)methyl]-11-morpholin-4-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 146296052
(3R)-1-(6-tert-butyl-3-pyridinyl)pyrrolidin-3-ol
CID 171604045
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]ethanol
CID 83981447
(3S)-1-(6-bromo-3-pyridinyl)pyrrolidin-3-ol
CID 95731179
6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685963
tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981438
(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 86295836
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 138999464

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 171772675) is 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is CC(C)(C)c1nnc2c3ncc(N4CC[C@@H](O)C4)cc3n(Cc3ccc(Cl)cc3)c(=O)n12.
What is the InChIKey of 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is BSTQMYUUTUFKKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-23(2,3)21-27-26-20-19-18(10-16(11-25-19)28-9-8-17(31)13-28)29(22(32)30(20)21)12-14-4-6-15(24)7-5-14/h4-7,10-11,17,31H,8-9,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 452.95 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 171772675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).