(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

C27H32N2OS — CID 162470430

IUPAC(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESCN(c1ccccc1)c1nc2c(s1)CC[C@@]1(C)C2=CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C27H32N2OS/c1-26-16-14-22-24(28-25(31-22)29(3)17-7-5-4-6-8-17)21(26)10-9-18-19-11-12-23(30)27(19,2)15-13-20(18)26/h4-8,10,18-20H,9,11-16H2,1-3H3/t18-,19-,20-,26+,27-/m0/s1
InChIKeyLCDPEYVIDXXRNR-MTRQESLESA-N
MW432.63 g/mol
LogP6.66
Rot. Bonds2

About (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 162470430) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID162470430
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESCN(c1ccccc1)c1nc2c(s1)CC[C@@]1(C)C2=CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C27H32N2OS/c1-26-16-14-22-24(28-25(31-22)29(3)17-7-5-4-6-8-17)21(26)10-9-18-19-11-12-23(30)27(19,2)15-13-20(18)26/h4-8,10,18-20H,9,11-16H2,1-3H3/t18-,19-,20-,26+,27-/m0/s1
InChIKeyLCDPEYVIDXXRNR-MTRQESLESA-N
XLogP6.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The IUPAC name of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 162470430) is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.
What is the SMILES notation for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The canonical SMILES for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is CN(c1ccccc1)c1nc2c(s1)CC[C@@]1(C)C2=CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is LCDPEYVIDXXRNR-MTRQESLESA-N. The full InChI is InChI=1S/C27H32N2OS/c1-26-16-14-22-24(28-25(31-22)29(3)17-7-5-4-6-8-17)21(26)10-9-18-19-11-12-23(30)27(19,2)15-13-20(18)26/h4-8,10,18-20H,9,11-16H2,1-3H3/t18-,19-,20-,26+,27-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one has a molecular weight of 432.63 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is sourced from PubChem (CID 162470430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).