2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C27H31N3O3 — CID 3763052

IUPAC2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCCOC(C)C)CC(=O)N32)c1
InChIInChI=1S/C27H31N3O3/c1-17(2)33-13-7-12-29-16-24(31)30-23(27(29)32)15-21-20-10-4-5-11-22(20)28-25(21)26(30)19-9-6-8-18(3)14-19/h4-6,8-11,14,17,23,26,28H,7,12-13,15-16H2,1-3H3
InChIKeyDBXZDYKMJUYJPN-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.98
Rot. Bonds6

About 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3763052) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID3763052
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCCOC(C)C)CC(=O)N32)c1
InChIInChI=1S/C27H31N3O3/c1-17(2)33-13-7-12-29-16-24(31)30-23(27(29)32)15-21-20-10-4-5-11-22(20)28-25(21)26(30)19-9-6-8-18(3)14-19/h4-6,8-11,14,17,23,26,28H,7,12-13,15-16H2,1-3H3
InChIKeyDBXZDYKMJUYJPN-UHFFFAOYSA-N
XLogP3.98
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163176118
(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
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
3-[(8S)-6-(3-ethoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163122840
6-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5200063
6-(3-methoxypropyl)-2-naphthalen-1-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3840169
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
(8S)-6-butyl-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163175501
6-butyl-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 4318245
2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 3763052) is 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is Cc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(CCCOC(C)C)CC(=O)N32)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is DBXZDYKMJUYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17(2)33-13-7-12-29-16-24(31)30-23(27(29)32)15-21-20-10-4-5-11-22(20)28-25(21)26(30)19-9-6-8-18(3)14-19/h4-6,8-11,14,17,23,26,28H,7,12-13,15-16H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 445.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-(3-propan-2-yloxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 3763052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).