18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid

C29H37N3O2S — CID 15947542

IUPAC18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid
SMILESCC(C)N1CCC(N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1
InChIInChI=1S/C29H37N3O2S/c1-19(2)30-13-12-22(18-30)31-14-15-32-24-16-25(29(33)34)35-28(24)26(20-8-4-3-5-9-20)27(32)23-11-7-6-10-21(23)17-31/h6-7,10-11,16,19-20,22H,3-5,8-9,12-15,17-18H2,1-2H3,(H,33,34)
InChIKeyJYUHMSQBLWDSTO-UHFFFAOYSA-N
MW491.70 g/mol
LogP6.41
Rot. Bonds4

About 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid

18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid (PubChem CID 15947542) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid
PubChem CID15947542
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC Name18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid
SMILESCC(C)N1CCC(N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1
InChIInChI=1S/C29H37N3O2S/c1-19(2)30-13-12-22(18-30)31-14-15-32-24-16-25(29(33)34)35-28(24)26(20-8-4-3-5-9-20)27(32)23-11-7-6-10-21(23)17-31/h6-7,10-11,16,19-20,22H,3-5,8-9,12-15,17-18H2,1-2H3,(H,33,34)
InChIKeyJYUHMSQBLWDSTO-UHFFFAOYSA-N
XLogP6.41
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid?
The IUPAC name of 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid (CID 15947542) is 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid.
What is the SMILES notation for 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid?
The canonical SMILES for 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid is CC(C)N1CCC(N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1.
What is the InChIKey of 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid?
The InChIKey is JYUHMSQBLWDSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-19(2)30-13-12-22(18-30)31-14-15-32-24-16-25(29(33)34)35-28(24)26(20-8-4-3-5-9-20)27(32)23-11-7-6-10-21(23)17-31/h6-7,10-11,16,19-20,22H,3-5,8-9,12-15,17-18H2,1-2H3,(H,33,34).
What are the key properties of 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid?
18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid has a molecular weight of 491.70 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyl-9-(1-propan-2-ylpyrrolidin-3-yl)-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid is sourced from PubChem (CID 15947542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).