5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene

C31H40N6OS — CID 163246760

IUPAC5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(n1)NCC1CC(CN(CCC(C)(C)C3CC3)C1)O2
InChIInChI=1S/C31H40N6OS/c1-20-7-5-8-21(2)29(20)25-16-27-35-30(33-25)36-39-28-10-6-9-26(34-28)32-17-22-15-24(38-27)19-37(18-22)14-13-31(3,4)23-11-12-23/h5-10,16,22-24H,11-15,17-19H2,1-4H3,(H,32,34)(H,33,35,36)
InChIKeyFZBDQPHIVAOVET-UHFFFAOYSA-N
MW544.77 g/mol
LogP6.60
Rot. Bonds5

About 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene

5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene (PubChem CID 163246760) has the molecular formula C31H40N6OS and a molecular weight of 544.77 g/mol. Its IUPAC name is 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene.

Molecular Properties

Compound Name5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene
PubChem CID163246760
Molecular FormulaC31H40N6OS
Molecular Weight544.77 g/mol
Exact Mass544.30
IUPAC Name5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(n1)NCC1CC(CN(CCC(C)(C)C3CC3)C1)O2
InChIInChI=1S/C31H40N6OS/c1-20-7-5-8-21(2)29(20)25-16-27-35-30(33-25)36-39-28-10-6-9-26(34-28)32-17-22-15-24(38-27)19-37(18-22)14-13-31(3,4)23-11-12-23/h5-10,16,22-24H,11-15,17-19H2,1-4H3,(H,32,34)(H,33,35,36)
InChIKeyFZBDQPHIVAOVET-UHFFFAOYSA-N
XLogP6.60
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene with MolForge

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Related Compounds

5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene
CID 163246817
(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 163246714
(15S)-17-(3,3-dimethylbutyl)-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
CID 174168352
(16R)-12-(2,6-dimethylphenyl)-18-methyl-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 167013737
(16R)-18-butyl-12-(2,6-dimethylphenyl)-15-oxa-8-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667288
(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 170541253
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
18-(cyclopropylmethyl)-12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667344
12-(2,6-dimethylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 169096468
6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 166998709
12-(2,6-dimethylphenyl)-18-(3-methylbutyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667320

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene?
The IUPAC name of 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene (CID 163246760) is 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene.
What is the SMILES notation for 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene?
The canonical SMILES for 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(n1)NCC1CC(CN(CCC(C)(C)C3CC3)C1)O2.
What is the InChIKey of 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene?
The InChIKey is FZBDQPHIVAOVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6OS/c1-20-7-5-8-21(2)29(20)25-16-27-35-30(33-25)36-39-28-10-6-9-26(34-28)32-17-22-15-24(38-27)19-37(18-22)14-13-31(3,4)23-11-12-23/h5-10,16,22-24H,11-15,17-19H2,1-4H3,(H,32,34)(H,33,35,36).
What are the key properties of 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene?
5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene has a molecular weight of 544.77 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropyl-3-methylbutyl)-19-(2,6-dimethylphenyl)-2-oxa-15-thia-5,9,16,18,21,22-hexazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaene is sourced from PubChem (CID 163246760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).