butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate

C35H37N3O2S — CID 102485388

IUPACbutyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate
SMILESCCCCOC(=O)c1ccc2nc3c(nc2c1)c1ccccc1c1c2ccc(N(CCCC)CCCC)cc2sc31
InChIInChI=1S/C35H37N3O2S/c1-4-7-18-38(19-8-5-2)24-15-16-27-30(22-24)41-34-31(27)25-12-10-11-13-26(25)32-33(34)36-28-17-14-23(21-29(28)37-32)35(39)40-20-9-6-3/h10-17,21-22H,4-9,18-20H2,1-3H3
InChIKeyYTGSZASGPRQAGR-UHFFFAOYSA-N
MW563.77 g/mol
LogP9.67
Rot. Bonds11

About butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate

butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate (PubChem CID 102485388) has the molecular formula C35H37N3O2S and a molecular weight of 563.77 g/mol. Its IUPAC name is butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate.

Molecular Properties

Compound Namebutyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate
PubChem CID102485388
Molecular FormulaC35H37N3O2S
Molecular Weight563.77 g/mol
Exact Mass563.26
IUPAC Namebutyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate
SMILESCCCCOC(=O)c1ccc2nc3c(nc2c1)c1ccccc1c1c2ccc(N(CCCC)CCCC)cc2sc31
InChIInChI=1S/C35H37N3O2S/c1-4-7-18-38(19-8-5-2)24-15-16-27-30(22-24)41-34-31(27)25-12-10-11-13-26(25)32-33(34)36-28-17-14-23(21-29(28)37-32)35(39)40-20-9-6-3/h10-17,21-22H,4-9,18-20H2,1-3H3
InChIKeyYTGSZASGPRQAGR-UHFFFAOYSA-N
XLogP9.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate?
The IUPAC name of butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate (CID 102485388) is butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate.
What is the SMILES notation for butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate?
The canonical SMILES for butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate is CCCCOC(=O)c1ccc2nc3c(nc2c1)c1ccccc1c1c2ccc(N(CCCC)CCCC)cc2sc31.
What is the InChIKey of butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate?
The InChIKey is YTGSZASGPRQAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2S/c1-4-7-18-38(19-8-5-2)24-15-16-27-30(22-24)41-34-31(27)25-12-10-11-13-26(25)32-33(34)36-28-17-14-23(21-29(28)37-32)35(39)40-20-9-6-3/h10-17,21-22H,4-9,18-20H2,1-3H3.
What are the key properties of butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate?
butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate has a molecular weight of 563.77 g/mol, XLogP of 9.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(dibutylamino)-3-thia-18,25-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19(24),20,22-dodecaene-21-carboxylate is sourced from PubChem (CID 102485388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).