6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C27H30N4O5S — CID 121140743

IUPAC6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(S(=O)(=O)c3ccc(OC)cc3)CC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C27H30N4O5S/c1-3-4-14-30-23(18-22-25(30)28-24-7-5-6-15-31(24)26(22)32)27(33)29-16-12-21(13-17-29)37(34,35)20-10-8-19(36-2)9-11-20/h5-11,15,18,21H,3-4,12-14,16-17H2,1-2H3
InChIKeyDHAIEGCQBVXUEB-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.54
Rot. Bonds7

About 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 121140743) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID121140743
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCCn1c(C(=O)N2CCC(S(=O)(=O)c3ccc(OC)cc3)CC2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C27H30N4O5S/c1-3-4-14-30-23(18-22-25(30)28-24-7-5-6-15-31(24)26(22)32)27(33)29-16-12-21(13-17-29)37(34,35)20-10-8-19(36-2)9-11-20/h5-11,15,18,21H,3-4,12-14,16-17H2,1-2H3
InChIKeyDHAIEGCQBVXUEB-UHFFFAOYSA-N
XLogP3.54
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 121140743) is 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCCCn1c(C(=O)N2CCC(S(=O)(=O)c3ccc(OC)cc3)CC2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is DHAIEGCQBVXUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-3-4-14-30-23(18-22-25(30)28-24-7-5-6-15-31(24)26(22)32)27(33)29-16-12-21(13-17-29)37(34,35)20-10-8-19(36-2)9-11-20/h5-11,15,18,21H,3-4,12-14,16-17H2,1-2H3.
What are the key properties of 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 522.63 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 121140743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).