(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate

C37H42N6O6 — CID 67139839

IUPAC(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate
SMILESCOc1ccc([C@@H](CCCNC(=O)Oc2nccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O6/c1-25(26-10-6-5-7-11-26)41-20-22-42(23-21-41)30-13-8-12-28-33(30)35(45)43(34(28)44)29(27-15-16-31(47-3)32(24-27)48-4)14-9-17-39-37(46)49-36-38-18-19-40(36)2/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,46)/t25-,29-/m1/s1
InChIKeyHKGNOAMEWKKBGC-VAVYLYDRSA-N
MW666.78 g/mol
LogP5.23
Rot. Bonds12

About (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate

(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate (PubChem CID 67139839) has the molecular formula C37H42N6O6 and a molecular weight of 666.78 g/mol. Its IUPAC name is (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate
PubChem CID67139839
Molecular FormulaC37H42N6O6
Molecular Weight666.78 g/mol
Exact Mass666.32
IUPAC Name(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate
SMILESCOc1ccc([C@@H](CCCNC(=O)Oc2nccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O6/c1-25(26-10-6-5-7-11-26)41-20-22-42(23-21-41)30-13-8-12-28-33(30)35(45)43(34(28)44)29(27-15-16-31(47-3)32(24-27)48-4)14-9-17-39-37(46)49-36-38-18-19-40(36)2/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,46)/t25-,29-/m1/s1
InChIKeyHKGNOAMEWKKBGC-VAVYLYDRSA-N
XLogP5.23
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate?
The IUPAC name of (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate (CID 67139839) is (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate.
What is the SMILES notation for (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate?
The canonical SMILES for (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate is COc1ccc([C@@H](CCCNC(=O)Oc2nccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate?
The InChIKey is HKGNOAMEWKKBGC-VAVYLYDRSA-N. The full InChI is InChI=1S/C37H42N6O6/c1-25(26-10-6-5-7-11-26)41-20-22-42(23-21-41)30-13-8-12-28-33(30)35(45)43(34(28)44)29(27-15-16-31(47-3)32(24-27)48-4)14-9-17-39-37(46)49-36-38-18-19-40(36)2/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,46)/t25-,29-/m1/s1.
What are the key properties of (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate?
(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate has a molecular weight of 666.78 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate is sourced from PubChem (CID 67139839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).