3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione

C26H32N6O3 — CID 110173169

IUPAC3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
SMILESCCc1nc(C)c2c(=O)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c3ccc(=O)[nH]c3n12
InChIInChI=1S/C26H32N6O3/c1-4-22-27-18(2)24-26(34)31(21-10-11-23(33)28-25(21)32(22)24)13-5-12-29-14-16-30(17-15-29)19-6-8-20(35-3)9-7-19/h6-11H,4-5,12-17H2,1-3H3,(H,28,33)
InChIKeyPKNJQFKTJLBZHZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.43
Rot. Bonds7

About 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione

3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione (PubChem CID 110173169) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione.

Molecular Properties

Compound Name3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
PubChem CID110173169
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
SMILESCCc1nc(C)c2c(=O)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c3ccc(=O)[nH]c3n12
InChIInChI=1S/C26H32N6O3/c1-4-22-27-18(2)24-26(34)31(21-10-11-23(33)28-25(21)32(22)24)13-5-12-29-14-16-30(17-15-29)19-6-8-20(35-3)9-7-19/h6-11H,4-5,12-17H2,1-3H3,(H,28,33)
InChIKeyPKNJQFKTJLBZHZ-UHFFFAOYSA-N
XLogP2.43
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173232
8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173116
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617041
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
CID 139617104
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324607
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CID 106802258
8-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[3-[8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]propyl]-3-methylpurine-2,6-dione
CID 44967589
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
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CID 133303042

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The IUPAC name of 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione (CID 110173169) is 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione.
What is the SMILES notation for 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The canonical SMILES for 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione is CCc1nc(C)c2c(=O)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c3ccc(=O)[nH]c3n12.
What is the InChIKey of 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The InChIKey is PKNJQFKTJLBZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-4-22-27-18(2)24-26(34)31(21-10-11-23(33)28-25(21)32(22)24)13-5-12-29-14-16-30(17-15-29)19-6-8-20(35-3)9-7-19/h6-11H,4-5,12-17H2,1-3H3,(H,28,33).
What are the key properties of 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione has a molecular weight of 476.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione is sourced from PubChem (CID 110173169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).