(1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate

C32H39ClN6O4 — CID 71043755

IUPAC(1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate
SMILESCCOCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3(C)CC3)CC2)C2C=CC(Cl)=CC12)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-4-42-19-27(40)36-29(26-18-34-20-37(26)3)25-16-21-6-5-11-35-28(21)30(23-8-7-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(2)9-10-32/h5-8,11,16-18,20,23-24,29-30H,4,9-10,12-15,19H2,1-3H3,(H,36,40)
InChIKeyQRWDEEHYRFWPLK-UHFFFAOYSA-N
MW607.16 g/mol
LogP4.38
Rot. Bonds8

About (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate

(1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate (PubChem CID 71043755) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate
PubChem CID71043755
Molecular FormulaC32H39ClN6O4
Molecular Weight607.16 g/mol
Exact Mass606.27
IUPAC Name(1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate
SMILESCCOCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3(C)CC3)CC2)C2C=CC(Cl)=CC12)c1cncn1C
InChIInChI=1S/C32H39ClN6O4/c1-4-42-19-27(40)36-29(26-18-34-20-37(26)3)25-16-21-6-5-11-35-28(21)30(23-8-7-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(2)9-10-32/h5-8,11,16-18,20,23-24,29-30H,4,9-10,12-15,19H2,1-3H3,(H,36,40)
InChIKeyQRWDEEHYRFWPLK-UHFFFAOYSA-N
XLogP4.38
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.16
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate 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 (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate (CID 71043755) is (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate is CCOCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3(C)CC3)CC2)C2C=CC(Cl)=CC12)c1cncn1C.
What is the InChIKey of (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate?
The InChIKey is QRWDEEHYRFWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-4-42-19-27(40)36-29(26-18-34-20-37(26)3)25-16-21-6-5-11-35-28(21)30(23-8-7-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(2)9-10-32/h5-8,11,16-18,20,23-24,29-30H,4,9-10,12-15,19H2,1-3H3,(H,36,40).
What are the key properties of (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate?
(1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate has a molecular weight of 607.16 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[13-chloro-10-[[(2-ethoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,9,12,14-hexaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71043755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).