(6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone

C36H39ClN6O2S — CID 163600287

IUPAC(6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone
SMILESO=C(c1n[nH]c2cc(Cl)ccc12)N1C2CC3CC(C4=CC=CC5C=C(C6OC6N6C7CC8CC9CC9N(C7)CC86)SC45)N(C2)CC31
InChIInChI=1S/C36H39ClN6O2S/c37-21-4-5-24-26(12-21)38-39-32(24)35(44)42-22-8-20-10-28(41(13-22)15-29(20)42)25-3-1-2-17-11-31(46-34(17)25)33-36(45-33)43-23-7-18-6-19-9-27(19)40(14-23)16-30(18)43/h1-5,11-12,17-20,22-23,27-30,33-34,36H,6-10,13-16H2,(H,38,39)
InChIKeyGWZNVASTKBIWIX-UHFFFAOYSA-N
MW655.27 g/mol
LogP4.51
Rot. Bonds4

About (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone

(6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone (PubChem CID 163600287) has the molecular formula C36H39ClN6O2S and a molecular weight of 655.27 g/mol. Its IUPAC name is (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone.

Molecular Properties

Compound Name(6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone
PubChem CID163600287
Molecular FormulaC36H39ClN6O2S
Molecular Weight655.27 g/mol
Exact Mass654.25
IUPAC Name(6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone
SMILESO=C(c1n[nH]c2cc(Cl)ccc12)N1C2CC3CC(C4=CC=CC5C=C(C6OC6N6C7CC8CC9CC9N(C7)CC86)SC45)N(C2)CC31
InChIInChI=1S/C36H39ClN6O2S/c37-21-4-5-24-26(12-21)38-39-32(24)35(44)42-22-8-20-10-28(41(13-22)15-29(20)42)25-3-1-2-17-11-31(46-34(17)25)33-36(45-33)43-23-7-18-6-19-9-27(19)40(14-23)16-30(18)43/h1-5,11-12,17-20,22-23,27-30,33-34,36H,6-10,13-16H2,(H,38,39)
InChIKeyGWZNVASTKBIWIX-UHFFFAOYSA-N
XLogP4.51
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.27
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone 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 (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone?
The IUPAC name of (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone (CID 163600287) is (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone.
What is the SMILES notation for (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone?
The canonical SMILES for (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone is O=C(c1n[nH]c2cc(Cl)ccc12)N1C2CC3CC(C4=CC=CC5C=C(C6OC6N6C7CC8CC9CC9N(C7)CC86)SC45)N(C2)CC31.
What is the InChIKey of (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone?
The InChIKey is GWZNVASTKBIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN6O2S/c37-21-4-5-24-26(12-21)38-39-32(24)35(44)42-22-8-20-10-28(41(13-22)15-29(20)42)25-3-1-2-17-11-31(46-34(17)25)33-36(45-33)43-23-7-18-6-19-9-27(19)40(14-23)16-30(18)43/h1-5,11-12,17-20,22-23,27-30,33-34,36H,6-10,13-16H2,(H,38,39).
What are the key properties of (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone?
(6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone has a molecular weight of 655.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-indazol-3-yl)-[5-[2-[3-(1,9-diazatetracyclo[6.3.1.02,4.06,10]dodecan-9-yl)oxiran-2-yl]-3a,7a-dihydro-1-benzothiophen-7-yl]-6,9-diazatricyclo[4.3.1.03,8]decan-9-yl]methanone is sourced from PubChem (CID 163600287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).