(9S,12S,15S)-15-(methanesulfonamido)-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

C33H43N7O6S — CID 165378267

IUPAC(9S,12S,15S)-15-(methanesulfonamido)-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](NS(C)(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C33H43N7O6S/c1-39-22-25(21-35-39)20-34-31(41)29-18-23-8-6-10-26(16-23)46-27-11-7-9-24(17-27)19-30(38-47(2,44)45)33(43)36-28(32(42)37-29)12-15-40-13-4-3-5-14-40/h6-11,16-17,21-22,28-30,38H,3-5,12-15,18-20H2,1-2H3,(H,34,41)(H,36,43)(H,37,42)/t28-,29-,30-/m0/s1
InChIKeyRHSDCPYORAUBNJ-DTXPUJKBSA-N
MW665.82 g/mol
LogP1.39
Rot. Bonds8

About (9S,12S,15S)-15-(methanesulfonamido)-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-(methanesulfonamido)-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 165378267) has the molecular formula C33H43N7O6S and a molecular weight of 665.82 g/mol. Its IUPAC name is (9S,12S,15S)-15-(methanesulfonamido)-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-(methanesulfonamido)-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 CID165378267
Molecular FormulaC33H43N7O6S
Molecular Weight665.82 g/mol
Exact Mass665.30
IUPAC Name(9S,12S,15S)-15-(methanesulfonamido)-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](NS(C)(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C33H43N7O6S/c1-39-22-25(21-35-39)20-34-31(41)29-18-23-8-6-10-26(16-23)46-27-11-7-9-24(17-27)19-30(38-47(2,44)45)33(43)36-28(32(42)37-29)12-15-40-13-4-3-5-14-40/h6-11,16-17,21-22,28-30,38H,3-5,12-15,18-20H2,1-2H3,(H,34,41)(H,36,43)(H,37,42)/t28-,29-,30-/m0/s1
InChIKeyRHSDCPYORAUBNJ-DTXPUJKBSA-N
XLogP1.39
TPSA163.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.82
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (9S,12S,15S)-15-(methanesulfonamido)-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-(methanesulfonamido)-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-(methanesulfonamido)-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 165378267) is (9S,12S,15S)-15-(methanesulfonamido)-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-(methanesulfonamido)-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-(methanesulfonamido)-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](NS(C)(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1.
What is the InChIKey of (9S,12S,15S)-15-(methanesulfonamido)-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 RHSDCPYORAUBNJ-DTXPUJKBSA-N. The full InChI is InChI=1S/C33H43N7O6S/c1-39-22-25(21-35-39)20-34-31(41)29-18-23-8-6-10-26(16-23)46-27-11-7-9-24(17-27)19-30(38-47(2,44)45)33(43)36-28(32(42)37-29)12-15-40-13-4-3-5-14-40/h6-11,16-17,21-22,28-30,38H,3-5,12-15,18-20H2,1-2H3,(H,34,41)(H,36,43)(H,37,42)/t28-,29-,30-/m0/s1.
What are the key properties of (9S,12S,15S)-15-(methanesulfonamido)-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-(methanesulfonamido)-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 665.82 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-15-(methanesulfonamido)-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 165378267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).