N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide

C26H27ClN4O3 — CID 135024504

IUPACN-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C26H27ClN4O3/c1-26(2,3)29-21(32)13-30-14-22(33)31-20(25(30)34)12-18-17-6-4-5-7-19(17)28-23(18)24(31)15-8-10-16(27)11-9-15/h4-11,20,24,28H,12-14H2,1-3H3,(H,29,32)/t20-,24?/m0/s1
InChIKeyJDPLQODDAXJLTH-QHELBMECSA-N
MW478.98 g/mol
LogP3.42
Rot. Bonds3

About N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide

N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide (PubChem CID 135024504) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide
PubChem CID135024504
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC NameN-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C26H27ClN4O3/c1-26(2,3)29-21(32)13-30-14-22(33)31-20(25(30)34)12-18-17-6-4-5-7-19(17)28-23(18)24(31)15-8-10-16(27)11-9-15/h4-11,20,24,28H,12-14H2,1-3H3,(H,29,32)/t20-,24?/m0/s1
InChIKeyJDPLQODDAXJLTH-QHELBMECSA-N
XLogP3.42
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R,9S)-2-(4-chlorophenyl)-7-ethyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,8-dione
CID 155927941
methyl 4-[6-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 3830548
2-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3522163
(2S,8R)-2-(4-chlorophenyl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40890926
(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
2-(4-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803518
methyl 4-[(2S,8R)-6-(3-methoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
CID 6568399
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141
(2R,8S)-2-(4-bromophenyl)-6-tert-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71534627
(8S)-6-(2-hydroxy-2-phenylethyl)-2-(4-propan-2-ylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639484

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide (CID 135024504) is N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide is CC(C)(C)NC(=O)CN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide?
The InChIKey is JDPLQODDAXJLTH-QHELBMECSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-26(2,3)29-21(32)13-30-14-22(33)31-20(25(30)34)12-18-17-6-4-5-7-19(17)28-23(18)24(31)15-8-10-16(27)11-9-15/h4-11,20,24,28H,12-14H2,1-3H3,(H,29,32)/t20-,24?/m0/s1.
What are the key properties of N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide?
N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide has a molecular weight of 478.98 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(8S)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetamide is sourced from PubChem (CID 135024504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).