8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C25H30N6O3S — CID 50761806

IUPAC8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12
InChIInChI=1S/C25H30N6O3S/c1-3-4-12-30-24(33)23-20(11-17-35-23)31-21(26-27-25(30)31)9-10-22(32)29-15-13-28(14-16-29)18-5-7-19(34-2)8-6-18/h5-8,11,17H,3-4,9-10,12-16H2,1-2H3
InChIKeyYCOUYZFWLFUHTL-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.20
Rot. Bonds8

About 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50761806) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50761806
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12
InChIInChI=1S/C25H30N6O3S/c1-3-4-12-30-24(33)23-20(11-17-35-23)31-21(26-27-25(30)31)9-10-22(32)29-15-13-28(14-16-29)18-5-7-19(34-2)8-6-18/h5-8,11,17H,3-4,9-10,12-16H2,1-2H3
InChIKeyYCOUYZFWLFUHTL-UHFFFAOYSA-N
XLogP3.20
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

8-butyl-12-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761954
12-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 16812381
12-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761713
12-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 45498750
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 15988304
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46922509
12-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904724
4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423849
3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761827
N-[(3-methoxyphenyl)methyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904713
N-cyclopropyl-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761918
N-(1-benzylpiperidin-4-yl)-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50762015

Frequently Asked Questions

What is the IUPAC name of 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50761806) is 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12.
What is the InChIKey of 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is YCOUYZFWLFUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-3-4-12-30-24(33)23-20(11-17-35-23)31-21(26-27-25(30)31)9-10-22(32)29-15-13-28(14-16-29)18-5-7-19(34-2)8-6-18/h5-8,11,17H,3-4,9-10,12-16H2,1-2H3.
What are the key properties of 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 494.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50761806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).