(Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile

C37H43BN6O5 — CID 148632869

IUPAC(Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile
SMILESCN(C)/C(OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=C(\C#N)C(O)c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIInChI=1S/C37H43BN6O5/c1-36(2)37(3,4)49-38(48-36)24-14-12-23(13-15-24)22-46-35(43(5)6)27(20-39)32(45)29-16-17-30(47-29)34-42-28-21-41-33-26(18-19-40-33)31(28)44(34)25-10-8-7-9-11-25/h12-19,21,25,32,45H,7-11,22H2,1-6H3,(H,40,41)/b35-27-
InChIKeyNIMMQTOXCKHRNO-LSWMGQQCSA-N
MW662.60 g/mol
LogP6.52
Rot. Bonds9

About (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile

(Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile (PubChem CID 148632869) has the molecular formula C37H43BN6O5 and a molecular weight of 662.60 g/mol. Its IUPAC name is (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile
PubChem CID148632869
Molecular FormulaC37H43BN6O5
Molecular Weight662.60 g/mol
Exact Mass662.34
IUPAC Name(Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile
SMILESCN(C)/C(OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=C(\C#N)C(O)c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIInChI=1S/C37H43BN6O5/c1-36(2)37(3,4)49-38(48-36)24-14-12-23(13-15-24)22-46-35(43(5)6)27(20-39)32(45)29-16-17-30(47-29)34-42-28-21-41-33-26(18-19-40-33)31(28)44(34)25-10-8-7-9-11-25/h12-19,21,25,32,45H,7-11,22H2,1-6H3,(H,40,41)/b35-27-
InChIKeyNIMMQTOXCKHRNO-LSWMGQQCSA-N
XLogP6.52
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile 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 (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile?
The IUPAC name of (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile (CID 148632869) is (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile is CN(C)/C(OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)=C(\C#N)C(O)c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1.
What is the InChIKey of (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile?
The InChIKey is NIMMQTOXCKHRNO-LSWMGQQCSA-N. The full InChI is InChI=1S/C37H43BN6O5/c1-36(2)37(3,4)49-38(48-36)24-14-12-23(13-15-24)22-46-35(43(5)6)27(20-39)32(45)29-16-17-30(47-29)34-42-28-21-41-33-26(18-19-40-33)31(28)44(34)25-10-8-7-9-11-25/h12-19,21,25,32,45H,7-11,22H2,1-6H3,(H,40,41)/b35-27-.
What are the key properties of (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile?
(Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile has a molecular weight of 662.60 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-hydroxymethyl]-3-(dimethylamino)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enenitrile is sourced from PubChem (CID 148632869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).