(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

C35H45N7O6S — CID 165378347

IUPAC(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C35H45N7O6S/c1-40-24-27(23-37-40)22-36-33(43)31-20-25-8-5-10-28(18-25)48-29-11-6-9-26(19-29)21-32(42-15-7-17-49(42,46)47)35(45)38-30(34(44)39-31)12-16-41-13-3-2-4-14-41/h5-6,8-11,18-19,23-24,30-32H,2-4,7,12-17,20-22H2,1H3,(H,36,43)(H,38,45)(H,39,44)/t30-,31-,32-/m0/s1
InChIKeyIZBYZXAWBIXXEI-CPCREDONSA-N
MW691.86 g/mol
LogP1.88
Rot. Bonds7

About (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (PubChem CID 165378347) has the molecular formula C35H45N7O6S and a molecular weight of 691.86 g/mol. Its IUPAC name is (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
PubChem CID165378347
Molecular FormulaC35H45N7O6S
Molecular Weight691.86 g/mol
Exact Mass691.32
IUPAC Name(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C35H45N7O6S/c1-40-24-27(23-37-40)22-36-33(43)31-20-25-8-5-10-28(18-25)48-29-11-6-9-26(19-29)21-32(42-15-7-17-49(42,46)47)35(45)38-30(34(44)39-31)12-16-41-13-3-2-4-14-41/h5-6,8-11,18-19,23-24,30-32H,2-4,7,12-17,20-22H2,1H3,(H,36,43)(H,38,45)(H,39,44)/t30-,31-,32-/m0/s1
InChIKeyIZBYZXAWBIXXEI-CPCREDONSA-N
XLogP1.88
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.86
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (CID 165378347) is (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1.
What is the InChIKey of (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is IZBYZXAWBIXXEI-CPCREDONSA-N. The full InChI is InChI=1S/C35H45N7O6S/c1-40-24-27(23-37-40)22-36-33(43)31-20-25-8-5-10-28(18-25)48-29-11-6-9-26(19-29)21-32(42-15-7-17-49(42,46)47)35(45)38-30(34(44)39-31)12-16-41-13-3-2-4-14-41/h5-6,8-11,18-19,23-24,30-32H,2-4,7,12-17,20-22H2,1H3,(H,36,43)(H,38,45)(H,39,44)/t30-,31-,32-/m0/s1.
What are the key properties of (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
(9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 691.86 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-15-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 165378347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).