4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

C26H26N4O3S — CID 46252904

IUPAC4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESCOc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5c6c(sc5nc34)CCCC6)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-18-10-8-17(9-11-18)28-13-15-29(16-14-28)25(31)20-6-4-12-30-23(20)27-24-22(26(30)32)19-5-2-3-7-21(19)34-24/h4,6,8-12H,2-3,5,7,13-16H2,1H3
InChIKeyGQFWGHGELXLDFY-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (PubChem CID 46252904) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
PubChem CID46252904
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESCOc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5c6c(sc5nc34)CCCC6)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-18-10-8-17(9-11-18)28-13-15-29(16-14-28)25(31)20-6-4-12-30-23(20)27-24-22(26(30)32)19-5-2-3-7-21(19)34-24/h4,6,8-12H,2-3,5,7,13-16H2,1H3
InChIKeyGQFWGHGELXLDFY-UHFFFAOYSA-N
XLogP3.76
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one with MolForge

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Related Compounds

4-(3,5-dimethylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 20853588
4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 15993009
[4-(4-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 4601639
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42581355
6-(4-phenylpiperazine-1-carbonyl)pyrido[2,1-b]quinazolin-11-one
CID 3304664
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 42799592
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
10-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
CID 4178688

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (CID 46252904) is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is COc1ccc(N2CCN(C(=O)c3cccn4c(=O)c5c6c(sc5nc34)CCCC6)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The InChIKey is GQFWGHGELXLDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-18-10-8-17(9-11-18)28-13-15-29(16-14-28)25(31)20-6-4-12-30-23(20)27-24-22(26(30)32)19-5-2-3-7-21(19)34-24/h4,6,8-12H,2-3,5,7,13-16H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one has a molecular weight of 474.59 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is sourced from PubChem (CID 46252904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).