18-cyclohexyl-9-[(3R)-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 15947738

IUPAC18-cyclohexyl-9-[(3R)-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)N1CC[C@@H](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)/t22-/m1/s1
InChIKeyJYUHMSQBLWDSTO-JOCHJYFZSA-N
MW491.70 g/mol
LogP6.41
Rot. Bonds4

About 18-cyclohexyl-9-[(3R)-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-[(3R)-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 15947738) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is 18-cyclohexyl-9-[(3R)-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-[(3R)-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 CID15947738
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC Name18-cyclohexyl-9-[(3R)-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)N1CC[C@@H](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)/t22-/m1/s1
InChIKeyJYUHMSQBLWDSTO-JOCHJYFZSA-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-[(3R)-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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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
6-cyclohexyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11370785
6-Cyclohexyl-4-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11418422
13-Cyclohexyl-6-[(3S)-1-isopropylpyrrolidin-3-yl]-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[2,1-a][2,5]benzodiazocine-11-carboxylic acid
CID 15947331
6-Cyclohexyl-4-[2-[(1-isopropylpyrrolidin-3-yl)-methyl-amino]-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774009
6-Cyclohexyl-4-[2-[(1-isopropylpyrrolidin-3-yl)-methyl-amino]-2-oxo-ethyl]-3-methyl-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774019
6-Cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 118735402
6-Cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylate
CID 72199426
4-Benzyl-6-cyclohexyl-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11165933
3-[(Benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11167709
6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11199926
6-Cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11203463

Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-9-[(3R)-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-[(3R)-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 15947738) is 18-cyclohexyl-9-[(3R)-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-[(3R)-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-[(3R)-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)N1CC[C@@H](N2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc3C2)C1.
What is the InChIKey of 18-cyclohexyl-9-[(3R)-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-JOCHJYFZSA-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)/t22-/m1/s1.
What are the key properties of 18-cyclohexyl-9-[(3R)-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-[(3R)-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-[(3R)-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 15947738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).