ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C45H57N9O5 — CID 177324471

IUPACethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC.CCC12CNc3nnc(-c4ccccc4OC)cc3N1CC(Oc1ncc(CN3CCN(c4ccc5c(c4)C(=O)N(C(C)CCC(=O)NC=O)C5)CC3)cc1C)C2
InChIInChI=1S/C43H51N9O5.C2H6/c1-5-43-21-33(25-52(43)37-20-36(47-48-40(37)45-26-43)34-8-6-7-9-38(34)56-4)57-41-28(2)18-30(22-44-41)23-49-14-16-50(17-15-49)32-12-11-31-24-51(42(55)35(31)19-32)29(3)10-13-39(54)46-27-53;1-2/h6-9,11-12,18-20,22,27,29,33H,5,10,13-17,21,23-26H2,1-4H3,(H,45,48)(H,46,53,54);1-2H3
InChIKeyBUYRDOZFMBVXFK-UHFFFAOYSA-N
MW804.01 g/mol
LogP5.83
Rot. Bonds13

About ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 177324471) has the molecular formula C45H57N9O5 and a molecular weight of 804.01 g/mol. Its IUPAC name is ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Nameethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
PubChem CID177324471
Molecular FormulaC45H57N9O5
Molecular Weight804.01 g/mol
Exact Mass803.45
IUPAC Nameethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
SMILESCC.CCC12CNc3nnc(-c4ccccc4OC)cc3N1CC(Oc1ncc(CN3CCN(c4ccc5c(c4)C(=O)N(C(C)CCC(=O)NC=O)C5)CC3)cc1C)C2
InChIInChI=1S/C43H51N9O5.C2H6/c1-5-43-21-33(25-52(43)37-20-36(47-48-40(37)45-26-43)34-8-6-7-9-38(34)56-4)57-41-28(2)18-30(22-44-41)23-49-14-16-50(17-15-49)32-12-11-31-24-51(42(55)35(31)19-32)29(3)10-13-39(54)46-27-53;1-2/h6-9,11-12,18-20,22,27,29,33H,5,10,13-17,21,23-26H2,1-4H3,(H,45,48)(H,46,53,54);1-2H3
InChIKeyBUYRDOZFMBVXFK-UHFFFAOYSA-N
XLogP5.83
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.01
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide 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 ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The IUPAC name of ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 177324471) is ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CC.CCC12CNc3nnc(-c4ccccc4OC)cc3N1CC(Oc1ncc(CN3CCN(c4ccc5c(c4)C(=O)N(C(C)CCC(=O)NC=O)C5)CC3)cc1C)C2.
What is the InChIKey of ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
The InChIKey is BUYRDOZFMBVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N9O5.C2H6/c1-5-43-21-33(25-52(43)37-20-36(47-48-40(37)45-26-43)34-8-6-7-9-38(34)56-4)57-41-28(2)18-30(22-44-41)23-49-14-16-50(17-15-49)32-12-11-31-24-51(42(55)35(31)19-32)29(3)10-13-39(54)46-27-53;1-2/h6-9,11-12,18-20,22,27,29,33H,5,10,13-17,21,23-26H2,1-4H3,(H,45,48)(H,46,53,54);1-2H3.
What are the key properties of ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?
ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 804.01 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[5-[4-[[6-[[6-ethyl-12-(2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 177324471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).